N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide

C18H26FNO2S — CID 11935118

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(F)cc1CSCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H26FNO2S/c1-12-5-4-6-16(13(12)2)20-18(21)11-23-10-14-9-15(19)7-8-17(14)22-3/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,20,21)/t12-,13+,16-/m0/s1
InChIKeyBFJGODCMMDOYOZ-ZENOOKHLSA-N
MW339.48 g/mol
LogP4.01
Rot. Bonds6

About N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide (PubChem CID 11935118) has the molecular formula C18H26FNO2S and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
PubChem CID11935118
Molecular FormulaC18H26FNO2S
Molecular Weight339.48 g/mol
Exact Mass339.17
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(F)cc1CSCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H26FNO2S/c1-12-5-4-6-16(13(12)2)20-18(21)11-23-10-14-9-15(19)7-8-17(14)22-3/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,20,21)/t12-,13+,16-/m0/s1
InChIKeyBFJGODCMMDOYOZ-ZENOOKHLSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide with MolForge

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41286675
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 79128505
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 129377488
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8965975
N-(2,3-dimethylcyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 51165959
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
3-(2,3-dimethoxyphenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 51723970
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide (CID 11935118) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide is COc1ccc(F)cc1CSCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide?
The InChIKey is BFJGODCMMDOYOZ-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H26FNO2S/c1-12-5-4-6-16(13(12)2)20-18(21)11-23-10-14-9-15(19)7-8-17(14)22-3/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,20,21)/t12-,13+,16-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide has a molecular weight of 339.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 11935118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).