(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

C20H26ClN5O3 — CID 97255238

IUPAC(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCCC[C@H]2c2nnc3n2CCCC3)cc1Cl
InChIInChI=1S/C20H26ClN5O3/c1-28-16-12-17(29-2)14(11-13(16)21)22-20(27)25-9-5-3-7-15(25)19-24-23-18-8-4-6-10-26(18)19/h11-12,15H,3-10H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyNYZXGCIBLXTSTN-HNNXBMFYSA-N
MW419.91 g/mol
LogP4.04
Rot. Bonds4

About (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide

(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (PubChem CID 97255238) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
PubChem CID97255238
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCCC[C@H]2c2nnc3n2CCCC3)cc1Cl
InChIInChI=1S/C20H26ClN5O3/c1-28-16-12-17(29-2)14(11-13(16)21)22-20(27)25-9-5-3-7-15(25)19-24-23-18-8-4-6-10-26(18)19/h11-12,15H,3-10H2,1-2H3,(H,22,27)/t15-/m0/s1
InChIKeyNYZXGCIBLXTSTN-HNNXBMFYSA-N
XLogP4.04
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855965
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 93070315
(2R)-N-(5-methylthiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 97071617
(2R)-N-(4-methylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 95153294
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070319
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
N-(3-nitrophenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 75377424
N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 47001680
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95079695
N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 86967284
(2-chloro-4-fluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 126795499
(2-chloro-4-fluorophenyl)-[(2S)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 99818328

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide (CID 97255238) is (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is COc1cc(OC)c(NC(=O)N2CCCC[C@H]2c2nnc3n2CCCC3)cc1Cl.
What is the InChIKey of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
The InChIKey is NYZXGCIBLXTSTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-28-16-12-17(29-2)14(11-13(16)21)22-20(27)25-9-5-3-7-15(25)19-24-23-18-8-4-6-10-26(18)19/h11-12,15H,3-10H2,1-2H3,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide?
(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97255238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).