1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide

C22H26FN5O3S2 — CID 23474207

IUPAC1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nnc2ccccn12
InChIInChI=1S/C22H26FN5O3S2/c1-32-15-11-18(21-26-25-20-8-4-5-12-28(20)21)24-22(29)16-9-13-27(14-10-16)33(30,31)19-7-3-2-6-17(19)23/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyDJLPXXKHINQGKI-SFHVURJKSA-N
MW491.61 g/mol
LogP2.88
Rot. Bonds8

About 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide

1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide (PubChem CID 23474207) has the molecular formula C22H26FN5O3S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide
PubChem CID23474207
Molecular FormulaC22H26FN5O3S2
Molecular Weight491.61 g/mol
Exact Mass491.15
IUPAC Name1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide
SMILESCSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nnc2ccccn12
InChIInChI=1S/C22H26FN5O3S2/c1-32-15-11-18(21-26-25-20-8-4-5-12-28(20)21)24-22(29)16-9-13-27(14-10-16)33(30,31)19-7-3-2-6-17(19)23/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyDJLPXXKHINQGKI-SFHVURJKSA-N
XLogP2.88
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,1-N-diethyl-4-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1,4-dicarboxamide
CID 55718713
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 112829820
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 51857951
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
(2S)-4-methylsulfanyl-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]amino]butanoic acid
CID 41187493
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
CID 55396893
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-thiophen-2-ylbutanamide
CID 51279614
3,4-dimethyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777034

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide (CID 23474207) is 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide is CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nnc2ccccn12.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide?
The InChIKey is DJLPXXKHINQGKI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FN5O3S2/c1-32-15-11-18(21-26-25-20-8-4-5-12-28(20)21)24-22(29)16-9-13-27(14-10-16)33(30,31)19-7-3-2-6-17(19)23/h2-8,12,16,18H,9-11,13-15H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide?
1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 23474207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).