3-(carbamoylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide

• ChemBase ID: 160904
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: NC(=O)Nc1c(sc(c1)c1ccc(cc1)CN1CCOCC1)C(=O)N
• Canonical SMILES: NC(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H20N4O3S/c18-16(22)15-13(20-17(19)23)9-14(25-15)12-3-1-11(2-4-12)10-21-5-7-24-8-6-21/h1-4,9H,5-8,10H2,(H2,18,22)(H3,19,20,23)
• InChIKey: MOWJKFWTFZWXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-(carbamoylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide
• Synonyms: 3-[(Aminocarbonyl)amino]-5-[4-(morpholin-4-ylmethyl)phenyl]thiophene-2-carboxamide; 3-[(Aminocarbonyl)amino]-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide

Database IDs

• CAS Number: 494772-86-0
• PubChem SID: 162255039
• PubChem CID: 9968854

CALCULATED PROPERTIES

• Acid pKa: 11.591887
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.024222566
• LogD (pH = 7.4): 1.4531952
• Log P: 1.65776
• Molar Refractivity: 98.1035 cm^3
• Polarizability: 37.66324 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (hot)
• Apperance: Pale Yellow Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A794800

3-[(Aminocarbonyl)amino]-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide is a transforming growth factor (TGF)-β-activated kinase 1 (TAK-1) inhibitor. 3-[(Aminocarbonyl)amino]-5-[4-(4-morpholinylmethyl)phenyl]-2-thiophenecarboxamide has potential