N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H28N4O2S — CID 11928003

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C20H28N4O2S/c1-14-7-6-10-17(15(14)2)21-18(25)13-27-20-23-22-19(26)24(20)12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,21,25)(H,22,26)/t14-,15+,17-/m0/s1
InChIKeyXHEVAYHFOIVPRO-UXLLHSPISA-N
MW388.54 g/mol
LogP2.85
Rot. Bonds7

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

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 11928003) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID11928003
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C20H28N4O2S/c1-14-7-6-10-17(15(14)2)21-18(25)13-27-20-23-22-19(26)24(20)12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,21,25)(H,22,26)/t14-,15+,17-/m0/s1
InChIKeyXHEVAYHFOIVPRO-UXLLHSPISA-N
XLogP2.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11905387
N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40689185
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78867186
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
3-cyclopentylsulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60617702
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 11928003) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H]1[C@@H](NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)CCC[C@@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XHEVAYHFOIVPRO-UXLLHSPISA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14-7-6-10-17(15(14)2)21-18(25)13-27-20-23-22-19(26)24(20)12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,21,25)(H,22,26)/t14-,15+,17-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 388.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 11928003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).