N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride

C25H29ClN4O4S — CID 160683485

About N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride

N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride (PubChem CID 160683485) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride
• PubChem CID: 160683485
• Molecular Formula: C25H29ClN4O4S
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride
• SMILES: COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1.Cl
• InChI: InChI=1S/C25H28N4O4S.ClH/c1-28-13-4-14-29(16-15-28)18-9-7-17(8-10-18)24(31)27-23-19(5-3-6-20(23)30)26-25(32)21-11-12-22(33-2)34-21;/h3,5-12,30H,4,13-16H2,1-2H3,(H,26,32)(H,27,31);1H
• InChIKey: UUAHFFXMGWJBOK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride (CID 160683485) is N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride is COc1ccc(C(=O)Nc2cccc(O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)s1.Cl.

What is the InChIKey of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride?

The InChIKey is UUAHFFXMGWJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S.ClH/c1-28-13-4-14-29(16-15-28)18-9-7-17(8-10-18)24(31)27-23-19(5-3-6-20(23)30)26-25(32)21-11-12-22(33-2)34-21;/h3,5-12,30H,4,13-16H2,1-2H3,(H,26,32)(H,27,31);1H.

What are the key properties of N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride?

N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride has a molecular weight of 517.05 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]-5-methoxythiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 160683485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).