N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide

C34H32N4O3S — CID 155200539

About N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide

N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide (PubChem CID 155200539) has the molecular formula C34H32N4O3S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
• PubChem CID: 155200539
• Molecular Formula: C34H32N4O3S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
• SMILES: CC1=C(c2ccc(C(=O)NC3CC3)s2)CCN(C(=O)c2ccc(NC(=O)c3cc(C)cnc3C)cc2)c2ccccc21
• InChI: InChI=1S/C34H32N4O3S/c1-20-18-28(22(3)35-19-20)32(39)36-24-10-8-23(9-11-24)34(41)38-17-16-27(21(2)26-6-4-5-7-29(26)38)30-14-15-31(42-30)33(40)37-25-12-13-25/h4-11,14-15,18-19,25H,12-13,16-17H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: FFZHIWJUFWCWOW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide (CID 155200539) is N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide is CC1=C(c2ccc(C(=O)NC3CC3)s2)CCN(C(=O)c2ccc(NC(=O)c3cc(C)cnc3C)cc2)c2ccccc21.

What is the InChIKey of N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

The InChIKey is FFZHIWJUFWCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3S/c1-20-18-28(22(3)35-19-20)32(39)36-24-10-8-23(9-11-24)34(41)38-17-16-27(21(2)26-6-4-5-7-29(26)38)30-14-15-31(42-30)33(40)37-25-12-13-25/h4-11,14-15,18-19,25H,12-13,16-17H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide?

N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155200539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).