(3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide

C22H27N5O3 — CID 95115036

About (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide

(3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide (PubChem CID 95115036) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
• PubChem CID: 95115036
• Molecular Formula: C22H27N5O3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.21
• IUPAC Name: (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4cccc(C)n34)C2)c(OC)c1
• InChI: InChI=1S/C22H27N5O3/c1-15-6-4-8-20-24-25-22(27(15)20)26-11-5-7-17(14-26)21(28)23-13-16-9-10-18(29-2)12-19(16)30-3/h4,6,8-10,12,17H,5,7,11,13-14H2,1-3H3,(H,23,28)/t17-/m0/s1
• InChIKey: RXTVHKVKONOJJR-KRWDZBQOSA-N
• XLogP: 2.59
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide (CID 95115036) is (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4cccc(C)n34)C2)c(OC)c1.

What is the InChIKey of (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide?

The InChIKey is RXTVHKVKONOJJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-6-4-8-20-24-25-22(27(15)20)26-11-5-7-17(14-26)21(28)23-13-16-9-10-18(29-2)12-19(16)30-3/h4,6,8-10,12,17H,5,7,11,13-14H2,1-3H3,(H,23,28)/t17-/m0/s1.

What are the key properties of (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide?

(3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2,4-dimethoxyphenyl)methyl]-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95115036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).