N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H26N6O2S — CID 7674000

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C20H26N6O2S/c1-14-8-9-17(15(2)12-14)26-20(23-24-25-26)29-13-18(27)22-19(28)21-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H2,21,22,27,28)
InChIKeyWEUCFDFHUZXHAL-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.09
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 7674000) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID7674000
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)NCCC2=CCCCC2)c(C)c1
InChIInChI=1S/C20H26N6O2S/c1-14-8-9-17(15(2)12-14)26-20(23-24-25-26)29-13-18(27)22-19(28)21-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H2,21,22,27,28)
InChIKeyWEUCFDFHUZXHAL-UHFFFAOYSA-N
XLogP3.09
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757118
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 9329985
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7814687
N-[(2,3-dimethylphenyl)carbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27241030
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625304
N-cycloheptyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5023193
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27941970
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7886326
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 7674000) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NC(=O)NCCC2=CCCCC2)c(C)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is WEUCFDFHUZXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-14-8-9-17(15(2)12-14)26-20(23-24-25-26)29-13-18(27)22-19(28)21-11-10-16-6-4-3-5-7-16/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H2,21,22,27,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 414.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 7674000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).