(3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

C22H31N5OS — CID 96577078

About (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

(3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 96577078) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 96577078
• Molecular Formula: C22H31N5OS
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.22
• IUPAC Name: (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• SMILES: Cc1nc(CNC(=O)[C@H]2CCCN(C3CCN(Cc4ccncc4)CC3)C2)cs1
• InChI: InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)13-24-22(28)19-3-2-10-27(15-19)21-6-11-26(12-7-21)14-18-4-8-23-9-5-18/h4-5,8-9,16,19,21H,2-3,6-7,10-15H2,1H3,(H,24,28)/t19-/m0/s1
• InChIKey: NKCHCIGXTGOBHU-IBGZPJMESA-N
• XLogP: 2.84
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide (CID 96577078) is (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide is Cc1nc(CNC(=O)[C@H]2CCCN(C3CCN(Cc4ccncc4)CC3)C2)cs1.

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

The InChIKey is NKCHCIGXTGOBHU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5OS/c1-17-25-20(16-29-17)13-24-22(28)19-3-2-10-27(15-19)21-6-11-26(12-7-21)14-18-4-8-23-9-5-18/h4-5,8-9,16,19,21H,2-3,6-7,10-15H2,1H3,(H,24,28)/t19-/m0/s1.

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

(3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 96577078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).