N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27Cl2N5OS — CID 2082157

IUPACN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C22H27Cl2N5OS/c1-14(2)22(3,13-25)26-19(30)12-31-21-28-27-20(17-10-9-15(23)11-18(17)24)29(21)16-7-5-4-6-8-16/h9-11,14,16H,4-8,12H2,1-3H3,(H,26,30)/t22-/m1/s1
InChIKeyJIQUMQJWCRNSIK-JOCHJYFZSA-N
MW480.47 g/mol
LogP5.90
Rot. Bonds7

About N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2082157) has the molecular formula C22H27Cl2N5OS and a molecular weight of 480.47 g/mol. Its IUPAC name is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2082157
Molecular FormulaC22H27Cl2N5OS
Molecular Weight480.47 g/mol
Exact Mass479.13
IUPAC NameN-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C22H27Cl2N5OS/c1-14(2)22(3,13-25)26-19(30)12-31-21-28-27-20(17-10-9-15(23)11-18(17)24)29(21)16-7-5-4-6-8-16/h9-11,14,16H,4-8,12H2,1-3H3,(H,26,30)/t22-/m1/s1
InChIKeyJIQUMQJWCRNSIK-JOCHJYFZSA-N
XLogP5.90
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4673349
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4269081
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 3282773
N-(2-cyano-3-methylbutan-2-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 46815341
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3466271
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2615943
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42333833
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40642117
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7724086
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2080823
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2082157) is N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1.
What is the InChIKey of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JIQUMQJWCRNSIK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27Cl2N5OS/c1-14(2)22(3,13-25)26-19(30)12-31-21-28-27-20(17-10-9-15(23)11-18(17)24)29(21)16-7-5-4-6-8-16/h9-11,14,16H,4-8,12H2,1-3H3,(H,26,30)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2082157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).