2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C18H25NO3S — CID 11925427

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)10-23-9-14-6-7-16-17(8-14)22-11-21-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1
InChIKeyLNUYZRYNVKIPGQ-GZBFAFLISA-N
MW335.47 g/mol
LogP3.59
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11925427) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11925427
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)10-23-9-14-6-7-16-17(8-14)22-11-21-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1
InChIKeyLNUYZRYNVKIPGQ-GZBFAFLISA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 7041193
2-[(4-chlorophenyl)methylsulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 2374570
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
CID 17405781
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
3-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 5215656
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]acetamide
CID 25380722
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 11935118
2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11925427) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CSCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is LNUYZRYNVKIPGQ-GZBFAFLISA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)10-23-9-14-6-7-16-17(8-14)22-11-21-16/h6-8,12-13,15H,3-5,9-11H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 335.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11925427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).