N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H28N4OS — CID 7625659

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-4-24-19(16-10-6-5-7-11-16)22-23-20(24)26-13-18(25)21-17-12-8-9-14(2)15(17)3/h5-7,10-11,14-15,17H,4,8-9,12-13H2,1-3H3,(H,21,25)/t14-,15+,17+/m0/s1
InChIKeyASUGEPOMYMVYJN-ZMSDIMECSA-N
MW372.54 g/mol
LogP4.00
Rot. Bonds6

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7625659) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7625659
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-4-24-19(16-10-6-5-7-11-16)22-23-20(24)26-13-18(25)21-17-12-8-9-14(2)15(17)3/h5-7,10-11,14-15,17H,4,8-9,12-13H2,1-3H3,(H,21,25)/t14-,15+,17+/m0/s1
InChIKeyASUGEPOMYMVYJN-ZMSDIMECSA-N
XLogP4.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11887884
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11892784
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7724108
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11923229
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600675
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11893656
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11923208

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7625659) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ASUGEPOMYMVYJN-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-24-19(16-10-6-5-7-11-16)22-23-20(24)26-13-18(25)21-17-12-8-9-14(2)15(17)3/h5-7,10-11,14-15,17H,4,8-9,12-13H2,1-3H3,(H,21,25)/t14-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 372.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7625659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).