2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide

C18H21ClN6O2S — CID 9329985

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN6O2S/c19-14-6-8-15(9-7-14)25-18(22-23-24-25)28-12-16(26)21-17(27)20-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H2,20,21,26,27)
InChIKeyDXNVHAUFEAVROB-UHFFFAOYSA-N
MW420.93 g/mol
LogP3.12
Rot. Bonds7

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide (PubChem CID 9329985) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
PubChem CID9329985
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClN6O2S/c19-14-6-8-15(9-7-14)25-18(22-23-24-25)28-12-16(26)21-17(27)20-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H2,20,21,26,27)
InChIKeyDXNVHAUFEAVROB-UHFFFAOYSA-N
XLogP3.12
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.12
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
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674000
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2610241
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 9360238
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-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625304
N-(3-methylbutylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8658997
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2424339
N-(butylcarbamoyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804399
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 40568364

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide (CID 9329985) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide is O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide?
The InChIKey is DXNVHAUFEAVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c19-14-6-8-15(9-7-14)25-18(22-23-24-25)28-12-16(26)21-17(27)20-11-10-13-4-2-1-3-5-13/h4,6-9H,1-3,5,10-12H2,(H2,20,21,26,27).
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide has a molecular weight of 420.93 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide is sourced from PubChem (CID 9329985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).