N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

C24H28ClN3O2S — CID 92896329

About N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 92896329) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
• PubChem CID: 92896329
• Molecular Formula: C24H28ClN3O2S
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
• SMILES: CC[C@@H](C)NC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H28ClN3O2S/c1-3-16(2)26-22(29)18-8-11-27(12-9-18)23(30)21-14-19-10-13-31-24(19)28(21)15-17-4-6-20(25)7-5-17/h4-7,10,13-14,16,18H,3,8-9,11-12,15H2,1-2H3,(H,26,29)/t16-/m1/s1
• InChIKey: AJSRZSIPGUMBQO-MRXNPFEDSA-N
• XLogP: 5.17
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (CID 92896329) is N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is CC[C@@H](C)NC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?

The InChIKey is AJSRZSIPGUMBQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-3-16(2)26-22(29)18-8-11-27(12-9-18)23(30)21-14-19-10-13-31-24(19)28(21)15-17-4-6-20(25)7-5-17/h4-7,10,13-14,16,18H,3,8-9,11-12,15H2,1-2H3,(H,26,29)/t16-/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?

N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 458.03 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-1-[6-[(4-chlorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92896329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).