N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C18H24N4O2S — CID 96785208

IUPACN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H24N4O2S/c1-3-25(24)16-7-5-4-6-15(16)20-18(23)14-10-8-13(9-11-14)17-19-12(2)21-22-17/h8-11,15-16H,3-7H2,1-2H3,(H,20,23)(H,19,21,22)/t15-,16-,25+/m0/s1
InChIKeyBIZIRONUEPXTOV-DUOCMMSMSA-N
MW360.48 g/mol
LogP2.59
Rot. Bonds5

About N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 96785208) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID96785208
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H24N4O2S/c1-3-25(24)16-7-5-4-6-15(16)20-18(23)14-10-8-13(9-11-14)17-19-12(2)21-22-17/h8-11,15-16H,3-7H2,1-2H3,(H,20,23)(H,19,21,22)/t15-,16-,25+/m0/s1
InChIKeyBIZIRONUEPXTOV-DUOCMMSMSA-N
XLogP2.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620395
N-(2-ethylsulfinylcyclohexyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561380
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 124866470
N-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 97100539
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124731154
N-[(1R,2R)-2-[(S)-ethylsulfinyl]cyclohexyl]-2-fluoro-6-hydroxybenzamide
CID 124864793
N-[(1-hydroxycycloheptyl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111539002
N-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95908034
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxan-3-yl]-4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzamide
CID 126794220
N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 71983912
3-(1-methylpiperidin-2-yl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 131897537
N-(2-methylsulfinylcyclohexyl)benzamide
CID 134570678

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 96785208) is N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is BIZIRONUEPXTOV-DUOCMMSMSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-25(24)16-7-5-4-6-15(16)20-18(23)14-10-8-13(9-11-14)17-19-12(2)21-22-17/h8-11,15-16H,3-7H2,1-2H3,(H,20,23)(H,19,21,22)/t15-,16-,25+/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 360.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(R)-ethylsulfinyl]cyclohexyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 96785208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).