1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C23H23N3O3S — CID 46931338

IUPAC1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ccc(-c3csc(C)n3)cc2)CC1C
InChIInChI=1S/C23H23N3O3S/c1-13-10-20(19-11-17(23(28)29)6-9-22(19)26(13)15(3)27)25-18-7-4-16(5-8-18)21-12-30-14(2)24-21/h4-9,11-13,20,25H,10H2,1-3H3,(H,28,29)
InChIKeyWHCJZRAIXLBTAB-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.12
Rot. Bonds4

About 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 46931338) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID46931338
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ccc(-c3csc(C)n3)cc2)CC1C
InChIInChI=1S/C23H23N3O3S/c1-13-10-20(19-11-17(23(28)29)6-9-22(19)26(13)15(3)27)25-18-7-4-16(5-8-18)21-12-30-14(2)24-21/h4-9,11-13,20,25H,10H2,1-3H3,(H,28,29)
InChIKeyWHCJZRAIXLBTAB-UHFFFAOYSA-N
XLogP5.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25254949
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135141497
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487
1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933021
N-[3-[1-acetyl-4-[4-[(Z)-N-amino-N-methylcarbamohydrazonoyl]anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141890

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 46931338) is 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is CC(=O)N1c2ccc(C(=O)O)cc2C(Nc2ccc(-c3csc(C)n3)cc2)CC1C.
What is the InChIKey of 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is WHCJZRAIXLBTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-10-20(19-11-17(23(28)29)6-9-22(19)26(13)15(3)27)25-18-7-4-16(5-8-18)21-12-30-14(2)24-21/h4-9,11-13,20,25H,10H2,1-3H3,(H,28,29).
What are the key properties of 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 421.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-methyl-4-[4-(2-methyl-1,3-thiazol-4-yl)anilino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 46931338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).