N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

C25H28N2O3S — CID 75866800

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCCCCN(C(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H28N2O3S/c1-3-4-14-27(20-13-15-31(29,30)17-20)25(28)22-16-24(19-11-9-18(2)10-12-19)26-23-8-6-5-7-21(22)23/h5-12,16,20H,3-4,13-15,17H2,1-2H3
InChIKeyLLPFMSGZHVIRPV-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.64
Rot. Bonds6

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 75866800) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID75866800
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCCCCN(C(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H28N2O3S/c1-3-4-14-27(20-13-15-31(29,30)17-20)25(28)22-16-24(19-11-9-18(2)10-12-19)26-23-8-6-5-7-21(22)23/h5-12,16,20H,3-4,13-15,17H2,1-2H3
InChIKeyLLPFMSGZHVIRPV-UHFFFAOYSA-N
XLogP4.64
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4091106
2-phenyl-N-piperidin-4-yl-N-propylquinoline-4-carboxamide
CID 119826187
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 41093657
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 51922635
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78837678
N-butyl-N-methyl-2-phenylquinoline-4-carboxamide
CID 27702629
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 39902798
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide (CID 75866800) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide is CCCCN(C(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is LLPFMSGZHVIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-4-14-27(20-13-15-31(29,30)17-20)25(28)22-16-24(19-11-9-18(2)10-12-19)26-23-8-6-5-7-21(22)23/h5-12,16,20H,3-4,13-15,17H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 75866800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).