8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide

C16H18N2O2S — CID 90112695

IUPAC8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
SMILESCSc1ccc(C(=O)NCC2CCCO2)c2cccnc12
InChIInChI=1S/C16H18N2O2S/c1-21-14-7-6-13(12-5-2-8-17-15(12)14)16(19)18-10-11-4-3-9-20-11/h2,5-8,11H,3-4,9-10H2,1H3,(H,18,19)
InChIKeyNRTUUJRESAGZCP-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.87
Rot. Bonds4

About 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide

8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide (PubChem CID 90112695) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide.

Molecular Properties

Compound Name8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
PubChem CID90112695
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
SMILESCSc1ccc(C(=O)NCC2CCCO2)c2cccnc12
InChIInChI=1S/C16H18N2O2S/c1-21-14-7-6-13(12-5-2-8-17-15(12)14)16(19)18-10-11-4-3-9-20-11/h2,5-8,11H,3-4,9-10H2,1H3,(H,18,19)
InChIKeyNRTUUJRESAGZCP-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 90145831
8-bromo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 95741072
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
(2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxo-3-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 74763529
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2,3-difluoro-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2938828
N-[[(2S)-oxolan-2-yl]methyl]-2-phenoxypyridine-3-carboxamide
CID 32688545
1-chloro-N-(oxolan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765879
N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 42953477

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide?
The IUPAC name of 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide (CID 90112695) is 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide.
What is the SMILES notation for 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide?
The canonical SMILES for 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide is CSc1ccc(C(=O)NCC2CCCO2)c2cccnc12.
What is the InChIKey of 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide?
The InChIKey is NRTUUJRESAGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-21-14-7-6-13(12-5-2-8-17-15(12)14)16(19)18-10-11-4-3-9-20-11/h2,5-8,11H,3-4,9-10H2,1H3,(H,18,19).
What are the key properties of 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide?
8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide is sourced from PubChem (CID 90112695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).