1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide

C21H29N5O3S — CID 78902535

IUPAC1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2nnc3n2CCCC3)(c2ccccc2)CC1
InChIInChI=1S/C21H29N5O3S/c1-2-30(28,29)25-14-11-21(12-15-25,17-8-4-3-5-9-17)20(27)22-16-19-24-23-18-10-6-7-13-26(18)19/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,22,27)
InChIKeyYRPIPPQCJDPZSI-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.61
Rot. Bonds6

About 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide

1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 78902535) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID78902535
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2nnc3n2CCCC3)(c2ccccc2)CC1
InChIInChI=1S/C21H29N5O3S/c1-2-30(28,29)25-14-11-21(12-15-25,17-8-4-3-5-9-17)20(27)22-16-19-24-23-18-10-6-7-13-26(18)19/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,22,27)
InChIKeyYRPIPPQCJDPZSI-UHFFFAOYSA-N
XLogP1.61
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-butyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78815994
1-ethylsulfonyl-4-phenyl-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 78841149
1-ethylsulfonyl-4-phenyl-N-prop-2-enylpiperidine-4-carboxamide
CID 78816036
N-cyclopentyl-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816047
1-ethylsulfonyl-4-phenyl-N-(pyrrolidin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119514618
N-(3-cyclohexyloxypropyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78840882
1-ethylsulfonyl-N-[(3-methoxyphenyl)methyl]-4-phenylpiperidine-4-carboxamide
CID 78816293
N-[(3-ethoxyphenyl)methyl]-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78887706
1-ethylsulfonyl-N-(3-phenoxypropyl)-4-phenylpiperidine-4-carboxamide
CID 78819852
1-[(2R)-2-methoxy-2-phenylethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94055420
1-ethylsulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-phenylpiperidine-4-carboxamide
CID 78837890
(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 24676677

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 78902535) is 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2nnc3n2CCCC3)(c2ccccc2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is YRPIPPQCJDPZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-2-30(28,29)25-14-11-21(12-15-25,17-8-4-3-5-9-17)20(27)22-16-19-24-23-18-10-6-7-13-26(18)19/h3-5,8-9H,2,6-7,10-16H2,1H3,(H,22,27).
What are the key properties of 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 78902535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).