N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H26N4OS — CID 11892618

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H26N4OS/c1-13-8-6-9-16(15(13)3)21-18(24)11-25-19-22-20-12-23(19)17-10-5-4-7-14(17)2/h4-5,7,10,12-13,15-16H,6,8-9,11H2,1-3H3,(H,21,24)/t13-,15+,16-/m1/s1
InChIKeyLMOPSUCEBMZJBS-VNQPRFMTSA-N
MW358.51 g/mol
LogP3.61
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 11892618) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID11892618
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C19H26N4OS/c1-13-8-6-9-16(15(13)3)21-18(24)11-25-19-22-20-12-23(19)17-10-5-4-7-14(17)2/h4-5,7,10,12-13,15-16H,6,8-9,11H2,1-3H3,(H,21,24)/t13-,15+,16-/m1/s1
InChIKeyLMOPSUCEBMZJBS-VNQPRFMTSA-N
XLogP3.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 18146343
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662774
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 11909337
N-(2-methylcyclohexyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3718907
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11907546
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11903440

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 11892618) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1-n1cnnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LMOPSUCEBMZJBS-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-13-8-6-9-16(15(13)3)21-18(24)11-25-19-22-20-12-23(19)17-10-5-4-7-14(17)2/h4-5,7,10,12-13,15-16H,6,8-9,11H2,1-3H3,(H,21,24)/t13-,15+,16-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 358.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 11892618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).