(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C15H25N5O3S — CID 118762204

IUPAC(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C15H25N5O3S/c1-24(22,23)20-9-5-8-13(20)15(21)16-10-14-18-17-11-19(14)12-6-3-2-4-7-12/h11-13H,2-10H2,1H3,(H,16,21)/t13-/m0/s1
InChIKeyJCUAMBFMRQWDTP-ZDUSSCGKSA-N
MW355.46 g/mol
LogP0.82
Rot. Bonds5

About (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 118762204) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID118762204
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C15H25N5O3S/c1-24(22,23)20-9-5-8-13(20)15(21)16-10-14-18-17-11-19(14)12-6-3-2-4-7-12/h11-13H,2-10H2,1H3,(H,16,21)/t13-/m0/s1
InChIKeyJCUAMBFMRQWDTP-ZDUSSCGKSA-N
XLogP0.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclohexanecarbonyl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 46990845
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonamido)propanamide
CID 91843426
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154913583
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
CID 77092303
(2R)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxamide
CID 95707492
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51305225
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39855262
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 63311449
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 90647930

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 118762204) is (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1nncn1C1CCCCC1.
What is the InChIKey of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is JCUAMBFMRQWDTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-24(22,23)20-9-5-8-13(20)15(21)16-10-14-18-17-11-19(14)12-6-3-2-4-7-12/h11-13H,2-10H2,1H3,(H,16,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118762204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).