N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide

C17H22N2OS — CID 99629161

IUPACN-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
SMILESCC(C)(C)SCCNC(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)21-9-8-18-16(20)11-13-10-14-6-4-5-7-15(14)19-12-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,20)
InChIKeyWKUXQDQCEZBOQW-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.43
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide

N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide (PubChem CID 99629161) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
PubChem CID99629161
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
SMILESCC(C)(C)SCCNC(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)21-9-8-18-16(20)11-13-10-14-6-4-5-7-15(14)19-12-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,20)
InChIKeyWKUXQDQCEZBOQW-UHFFFAOYSA-N
XLogP3.43
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
dimethyl 3-[(2-quinolin-3-ylacetyl)amino]propyl phosphate
CID 134463947
2-(3-methylphenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733803
N-[3-[(1S,2S)-2-hydroxycyclohexyl]propyl]-2-quinolin-3-ylacetamide
CID 99632739
2-methyl-N-(quinolin-3-ylmethyl)propanamide
CID 110733747
2-(2-fluorophenyl)-N-(quinolin-3-ylmethyl)acetamide
CID 110733805
N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86883971
3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one
CID 154803450
2-ethyl-N-(quinolin-3-ylmethyl)butanamide
CID 110733756
tert-butyl N-[2-(quinolin-3-ylmethyl)butyl]carbamate
CID 139378061
2-methyl-N-(3-quinolin-3-ylpropyl)propan-2-amine
CID 64506111
(2-oxo-3-quinolin-3-ylpropyl) dihydrogen phosphate
CID 167094714

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide (CID 99629161) is N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide is CC(C)(C)SCCNC(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide?
The InChIKey is WKUXQDQCEZBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)21-9-8-18-16(20)11-13-10-14-6-4-5-7-15(14)19-12-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide?
N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide has a molecular weight of 302.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide is sourced from PubChem (CID 99629161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).