2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C17H22N2OS — CID 8967810

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CSCc1ccccc1C#N
InChIInChI=1S/C17H22N2OS/c1-13-6-2-5-9-16(13)19-17(20)12-21-11-15-8-4-3-7-14(15)10-18/h3-4,7-8,13,16H,2,5-6,9,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyAWWNNTZAQAELHI-XJKSGUPXSA-N
MW302.44 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 8967810) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID8967810
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CSCc1ccccc1C#N
InChIInChI=1S/C17H22N2OS/c1-13-6-2-5-9-16(13)19-17(20)12-21-11-15-8-4-3-7-14(15)10-18/h3-4,7-8,13,16H,2,5-6,9,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyAWWNNTZAQAELHI-XJKSGUPXSA-N
XLogP3.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41286675
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653370
2-(2-chlorophenyl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2498816
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8967852
2-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178607
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 8967384
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8967856

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 8967810) is 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)CSCc1ccccc1C#N.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is AWWNNTZAQAELHI-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-6-2-5-9-16(13)19-17(20)12-21-11-15-8-4-3-7-14(15)10-18/h3-4,7-8,13,16H,2,5-6,9,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 302.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 8967810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).