N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide

C22H33N5O3S2 — CID 92644125

IUPACN-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H33N5O3S2/c1-6-26-20(14-27(32(5,29)30)19-9-7-16(2)8-10-19)23-24-22(26)31-15-21(28)25-12-17(3)11-18(4)13-25/h7-10,17-18H,6,11-15H2,1-5H3/t17-,18+
InChIKeyKAMPQKBUOPUWFG-HDICACEKSA-N
MW479.67 g/mol
LogP3.17
Rot. Bonds8

About N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide

N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide (PubChem CID 92644125) has the molecular formula C22H33N5O3S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
PubChem CID92644125
Molecular FormulaC22H33N5O3S2
Molecular Weight479.67 g/mol
Exact Mass479.20
IUPAC NameN-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H33N5O3S2/c1-6-26-20(14-27(32(5,29)30)19-9-7-16(2)8-10-19)23-24-22(26)31-15-21(28)25-12-17(3)11-18(4)13-25/h7-10,17-18H,6,11-15H2,1-5H3/t17-,18+
InChIKeyKAMPQKBUOPUWFG-HDICACEKSA-N
XLogP3.17
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368649
N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 92644113
N-[[5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-(4-fluorophenyl)methanesulfonamide
CID 92668704
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 93158318
N-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 46270882
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 26368665
2-[[4-ethyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 26368664
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2615994
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 26368842

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide (CID 92644125) is N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide is CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
The InChIKey is KAMPQKBUOPUWFG-HDICACEKSA-N. The full InChI is InChI=1S/C22H33N5O3S2/c1-6-26-20(14-27(32(5,29)30)19-9-7-16(2)8-10-19)23-24-22(26)31-15-21(28)25-12-17(3)11-18(4)13-25/h7-10,17-18H,6,11-15H2,1-5H3/t17-,18+.
What are the key properties of N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide?
N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide has a molecular weight of 479.67 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 92644125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).