N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide

C17H21N3O3S — CID 166218813

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide
SMILESCNc1cc(C(=O)N(C)CC2CCS(=O)(=O)C2)c2ccccc2n1
InChIInChI=1S/C17H21N3O3S/c1-18-16-9-14(13-5-3-4-6-15(13)19-16)17(21)20(2)10-12-7-8-24(22,23)11-12/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyQGHZXVCVOPSQLU-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.78
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide

N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide (PubChem CID 166218813) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide
PubChem CID166218813
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide
SMILESCNc1cc(C(=O)N(C)CC2CCS(=O)(=O)C2)c2ccccc2n1
InChIInChI=1S/C17H21N3O3S/c1-18-16-9-14(13-5-3-4-6-15(13)19-16)17(21)20(2)10-12-7-8-24(22,23)11-12/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyQGHZXVCVOPSQLU-UHFFFAOYSA-N
XLogP1.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide (CID 166218813) is N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide is CNc1cc(C(=O)N(C)CC2CCS(=O)(=O)C2)c2ccccc2n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide?
The InChIKey is QGHZXVCVOPSQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-18-16-9-14(13-5-3-4-6-15(13)19-16)17(21)20(2)10-12-7-8-24(22,23)11-12/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-N-methyl-2-(methylamino)quinoline-4-carboxamide is sourced from PubChem (CID 166218813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).