N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

C20H24N2O2S — CID 12005162

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21
InChIInChI=1S/C20H24N2O2S/c1-22-17-10-6-5-9-16(17)18(13-20(22)24)25-14-19(23)21-12-11-15-7-3-2-4-8-15/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,21,23)
InChIKeyWHHVPCFPULGKJQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.64
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 12005162) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID12005162
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21
InChIInChI=1S/C20H24N2O2S/c1-22-17-10-6-5-9-16(17)18(13-20(22)24)25-14-19(23)21-12-11-15-7-3-2-4-8-15/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,21,23)
InChIKeyWHHVPCFPULGKJQ-UHFFFAOYSA-N
XLogP3.64
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 12005162) is N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is Cn1c(=O)cc(SCC(=O)NCCC2=CCCCC2)c2ccccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is WHHVPCFPULGKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-22-17-10-6-5-9-16(17)18(13-20(22)24)25-14-19(23)21-12-11-15-7-3-2-4-8-15/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,21,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 356.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 12005162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).