N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide

C33H33N5O2S — CID 123877444

About N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 123877444) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 123877444
• Molecular Formula: C33H33N5O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: CC1CC=Cc2cc(NC(=O)c3ccc(N4CCC(N)C4)cc3)ccc2N1c1ccc(NC(=O)c2cccs2)cc1
• InChI: InChI=1S/C33H33N5O2S/c1-22-4-2-5-24-20-27(36-32(39)23-7-12-28(13-8-23)37-18-17-25(34)21-37)11-16-30(24)38(22)29-14-9-26(10-15-29)35-33(40)31-6-3-19-41-31/h2-3,5-16,19-20,22,25H,4,17-18,21,34H2,1H3,(H,35,40)(H,36,39)
• InChIKey: JIQJJINBASSESC-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide (CID 123877444) is N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide is CC1CC=Cc2cc(NC(=O)c3ccc(N4CCC(N)C4)cc3)ccc2N1c1ccc(NC(=O)c2cccs2)cc1.

What is the InChIKey of N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is JIQJJINBASSESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c1-22-4-2-5-24-20-27(36-32(39)23-7-12-28(13-8-23)37-18-17-25(34)21-37)11-16-30(24)38(22)29-14-9-26(10-15-29)35-33(40)31-6-3-19-41-31/h2-3,5-16,19-20,22,25H,4,17-18,21,34H2,1H3,(H,35,40)(H,36,39).

What are the key properties of N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide?

N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 6.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[[4-(3-aminopyrrolidin-1-yl)benzoyl]amino]-2-methyl-2,3-dihydro-1-benzazepin-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 123877444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).