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

C22H29N5OS — CID 3949439

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H29N5OS/c1-16(2)22(3,15-23)25-19(28)14-29-21-24-20(17-10-6-4-7-11-17)27(26-21)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,4,6-7,10-11,14H2,1-3H3,(H,25,28)
InChIKeyYOWKBAKKLACVMZ-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.46
Rot. Bonds7

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

N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3949439) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3949439
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H29N5OS/c1-16(2)22(3,15-23)25-19(28)14-29-21-24-20(17-10-6-4-7-11-17)27(26-21)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,4,6-7,10-11,14H2,1-3H3,(H,25,28)
InChIKeyYOWKBAKKLACVMZ-UHFFFAOYSA-N
XLogP4.46
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3949439) is N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YOWKBAKKLACVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-16(2)22(3,15-23)25-19(28)14-29-21-24-20(17-10-6-4-7-11-17)27(26-21)18-12-8-5-9-13-18/h5,8-9,12-13,16-17H,4,6-7,10-11,14H2,1-3H3,(H,25,28).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 411.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3949439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).