N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

C21H25N5OS — CID 95795408

About N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide

N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (PubChem CID 95795408) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
• PubChem CID: 95795408
• Molecular Formula: C21H25N5OS
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.18
• IUPAC Name: N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
• SMILES: Cn1cc(CN2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cn1
• InChI: InChI=1S/C21H25N5OS/c1-25-13-16(12-23-25)14-26-10-4-6-17(15-26)20(18-7-2-3-9-22-18)24-21(27)19-8-5-11-28-19/h2-3,5,7-9,11-13,17,20H,4,6,10,14-15H2,1H3,(H,24,27)/t17-,20-/m0/s1
• InChIKey: WPJVPLNXOSYJGA-PXNSSMCTSA-N
• XLogP: 3.26
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The IUPAC name of N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide (CID 95795408) is N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is Cn1cc(CN2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)cn1.

What is the InChIKey of N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

The InChIKey is WPJVPLNXOSYJGA-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-25-13-16(12-23-25)14-26-10-4-6-17(15-26)20(18-7-2-3-9-22-18)24-21(27)19-8-5-11-28-19/h2-3,5,7-9,11-13,17,20H,4,6,10,14-15H2,1H3,(H,24,27)/t17-,20-/m0/s1.

What are the key properties of N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide?

N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide is sourced from PubChem (CID 95795408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).