N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide

C17H20N2O3S — CID 94020756

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C17H20N2O3S/c1-11-3-4-16-14(7-11)15(8-12(2)19-16)17(20)18-9-13-5-6-23(21,22)10-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyKBIWPQOXQHHKKM-ZDUSSCGKSA-N
MW332.43 g/mol
LogP2.02
Rot. Bonds3

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide (PubChem CID 94020756) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
PubChem CID94020756
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C17H20N2O3S/c1-11-3-4-16-14(7-11)15(8-12(2)19-16)17(20)18-9-13-5-6-23(21,22)10-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyKBIWPQOXQHHKKM-ZDUSSCGKSA-N
XLogP2.02
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-6-methyl-1H-indole-2-carboxamide
CID 94020775
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
6-chloro-2-methyl-N-(oxolan-3-ylmethyl)quinoline-4-carboxamide
CID 119072201
2,6-dimethyl-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 34167121
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 94006282
2,6-dimethyl-N-(2-methylcyclohexyl)quinoline-4-carboxamide
CID 3184547
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
N-[2-(diethylamino)propyl]-2,6-dimethylquinoline-4-carboxamide
CID 55675834
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81242593
2,6-dimethyl-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]quinoline-4-carboxamide
CID 70755176

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide (CID 94020756) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide is Cc1ccc2nc(C)cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide?
The InChIKey is KBIWPQOXQHHKKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-3-4-16-14(7-11)15(8-12(2)19-16)17(20)18-9-13-5-6-23(21,22)10-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2,6-dimethylquinoline-4-carboxamide is sourced from PubChem (CID 94020756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).