(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide

C17H19N3O2S2 — CID 99929525

IUPAC(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
SMILESCSCc1nc(CNC(=O)[C@H]2CC(=O)N(C)c3ccccc32)cs1
InChIInChI=1S/C17H19N3O2S2/c1-20-14-6-4-3-5-12(14)13(7-16(20)21)17(22)18-8-11-9-24-15(19-11)10-23-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyLFWDTUNBLUFTAE-ZDUSSCGKSA-N
MW361.49 g/mol
LogP2.77
Rot. Bonds5

About (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide

(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide (PubChem CID 99929525) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
PubChem CID99929525
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide
SMILESCSCc1nc(CNC(=O)[C@H]2CC(=O)N(C)c3ccccc32)cs1
InChIInChI=1S/C17H19N3O2S2/c1-20-14-6-4-3-5-12(14)13(7-16(20)21)17(22)18-8-11-9-24-15(19-11)10-23-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyLFWDTUNBLUFTAE-ZDUSSCGKSA-N
XLogP2.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide with MolForge

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl (4R)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxylate
CID 95615350
1-methyl-2-oxo-N-propyl-3,4-dihydroquinoline-4-carboxamide
CID 110702951
N-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110702966
1-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703022
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
(4S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 126453695
3-(2-methyl-6-oxo-1-pyridinyl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 74235486
5-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74245673
N-(3-acetamidophenyl)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703069
N-(2-carbamoylphenyl)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703065
1-methyl-2-oxo-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3,4-dihydroquinoline-4-carboxamide
CID 146139808

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide?
The IUPAC name of (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide (CID 99929525) is (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide.
What is the SMILES notation for (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide?
The canonical SMILES for (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide is CSCc1nc(CNC(=O)[C@H]2CC(=O)N(C)c3ccccc32)cs1.
What is the InChIKey of (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide?
The InChIKey is LFWDTUNBLUFTAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-20-14-6-4-3-5-12(14)13(7-16(20)21)17(22)18-8-11-9-24-15(19-11)10-23-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide?
(4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-3,4-dihydroquinoline-4-carboxamide is sourced from PubChem (CID 99929525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).