N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

C26H28N4OS — CID 95795415

About N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (PubChem CID 95795415) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
• PubChem CID: 95795415
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
• SMILES: Cn1cc(CN2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c2ccccc21
• InChI: InChI=1S/C26H28N4OS/c1-29-16-20(21-9-2-3-11-23(21)29)18-30-14-6-8-19(17-30)25(22-10-4-5-13-27-22)28-26(31)24-12-7-15-32-24/h2-5,7,9-13,15-16,19,25H,6,8,14,17-18H2,1H3,(H,28,31)/t19-,25+/m1/s1
• InChIKey: SJVXRBDLXUORKH-CLOONOSVSA-N
• XLogP: 5.02
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The IUPAC name of N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (CID 95795415) is N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is Cn1cc(CN2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c2ccccc21.

What is the InChIKey of N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The InChIKey is SJVXRBDLXUORKH-CLOONOSVSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-29-16-20(21-9-2-3-11-23(21)29)18-30-14-6-8-19(17-30)25(22-10-4-5-13-27-22)28-26(31)24-12-7-15-32-24/h2-5,7,9-13,15-16,19,25H,6,8,14,17-18H2,1H3,(H,28,31)/t19-,25+/m1/s1.

What are the key properties of N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide has a molecular weight of 444.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3R)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 95795415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).