N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C23H33N5O3S2 — CID 1154674

IUPACN-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C23H33N5O3S2/c1-17-8-6-7-15-27(17)21(29)16-32-23-25-24-22(28(23)20-9-4-3-5-10-20)18-11-13-19(14-12-18)26-33(2,30)31/h11-14,17,20,26H,3-10,15-16H2,1-2H3/t17-/m1/s1
InChIKeyZSOTUHNZAULBKT-QGZVFWFLSA-N
MW491.68 g/mol
LogP4.31
Rot. Bonds7

About N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 1154674) has the molecular formula C23H33N5O3S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID1154674
Molecular FormulaC23H33N5O3S2
Molecular Weight491.68 g/mol
Exact Mass491.20
IUPAC NameN-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESC[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C23H33N5O3S2/c1-17-8-6-7-15-27(17)21(29)16-32-23-25-24-22(28(23)20-9-4-3-5-10-20)18-11-13-19(14-12-18)26-33(2,30)31/h11-14,17,20,26H,3-10,15-16H2,1-2H3/t17-/m1/s1
InChIKeyZSOTUHNZAULBKT-QGZVFWFLSA-N
XLogP4.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7989507
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 16505696
N-[4-[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1173985
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 31571993
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42963844
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1173967
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55319632

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 1154674) is N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1.
What is the InChIKey of N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is ZSOTUHNZAULBKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N5O3S2/c1-17-8-6-7-15-27(17)21(29)16-32-23-25-24-22(28(23)20-9-4-3-5-10-20)18-11-13-19(14-12-18)26-33(2,30)31/h11-14,17,20,26H,3-10,15-16H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyclohexyl-5-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1154674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).