(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

C20H22ClN5O2 — CID 95114907

IUPAC(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4c(Cl)cccn34)C2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-28-16-8-6-14(7-9-16)12-22-19(27)15-4-2-10-25(13-15)20-24-23-18-17(21)5-3-11-26(18)20/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyRPNNORXCCLRGPI-HNNXBMFYSA-N
MW399.88 g/mol
LogP2.92
Rot. Bonds5

About (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95114907) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
PubChem CID95114907
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4c(Cl)cccn34)C2)cc1
InChIInChI=1S/C20H22ClN5O2/c1-28-16-8-6-14(7-9-16)12-22-19(27)15-4-2-10-25(13-15)20-24-23-18-17(21)5-3-11-26(18)20/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27)/t15-/m0/s1
InChIKeyRPNNORXCCLRGPI-HNNXBMFYSA-N
XLogP2.92
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53203021
(3R)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95114916
(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 95114917
1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 53203235
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
N-[(4-chlorophenyl)methyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 71701098
(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710812
(3R)-1-[1-(3-chlorophenyl)-6-oxopyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069703
(3R)-N-[(4-methoxyphenyl)methyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-3-carboxamide
CID 95117289
(3S)-N-[(3-methoxyphenyl)methyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 92870533

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide (CID 95114907) is (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(c3nnc4c(Cl)cccn34)C2)cc1.
What is the InChIKey of (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is RPNNORXCCLRGPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-28-16-8-6-14(7-9-16)12-22-19(27)15-4-2-10-25(13-15)20-24-23-18-17(21)5-3-11-26(18)20/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).