N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

C27H33N3O3S — CID 50830813

About N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 50830813) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
• PubChem CID: 50830813
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
• SMILES: COc1cccc(Cn2c(C(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc3ccsc32)c1
• InChI: InChI=1S/C27H33N3O3S/c1-33-23-9-5-6-19(16-23)18-30-24(17-21-12-15-34-27(21)30)26(32)29-13-10-20(11-14-29)25(31)28-22-7-3-2-4-8-22/h5-6,9,12,15-17,20,22H,2-4,7-8,10-11,13-14,18H2,1H3,(H,28,31)
• InChIKey: KNMZKHKWLBKKDX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (CID 50830813) is N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is COc1cccc(Cn2c(C(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc3ccsc32)c1.

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

The InChIKey is KNMZKHKWLBKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-33-23-9-5-6-19(16-23)18-30-24(17-21-12-15-34-27(21)30)26(32)29-13-10-20(11-14-29)25(31)28-22-7-3-2-4-8-22/h5-6,9,12,15-17,20,22H,2-4,7-8,10-11,13-14,18H2,1H3,(H,28,31).

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

N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 50830813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).