2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C21H26N4OS2 — CID 19723983

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H26N4OS2/c1-14(2)25-20(17-12-27-18-11-7-6-10-16(17)18)23-24-21(25)28-13-19(26)22-15-8-4-3-5-9-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,22,26)
InChIKeyNANWICNLOVOCGK-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.28
Rot. Bonds6

About 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 19723983) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID19723983
Molecular FormulaC21H26N4OS2
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1csc2ccccc12
InChIInChI=1S/C21H26N4OS2/c1-14(2)25-20(17-12-27-18-11-7-6-10-16(17)18)23-24-21(25)28-13-19(26)22-15-8-4-3-5-9-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,22,26)
InChIKeyNANWICNLOVOCGK-UHFFFAOYSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 19723942
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19723965
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102
N-cyclopentyl-2-[[5-(2-methylfuran-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213562
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19723906
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19723893
N-cycloheptyl-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17299294
3-(1-benzothiophen-3-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19723877
ethyl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723918
N-cycloheptyl-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716880
propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723919
N-cycloheptyl-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720973

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 19723983) is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is CC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1csc2ccccc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is NANWICNLOVOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-14(2)25-20(17-12-27-18-11-7-6-10-16(17)18)23-24-21(25)28-13-19(26)22-15-8-4-3-5-9-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 414.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 19723983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).