(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H30N4O3S — CID 155408298

IUPAC(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1[C@@H](C)Cc2c(ccc(-c3csc(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H30N4O3S/c1-14-12-18-20(27(15(14)2)23(28)29)7-6-17(21(18)30-16-4-3-5-16)19-13-31-22(25-19)26-10-8-24-9-11-26/h6-7,13-16,24H,3-5,8-12H2,1-2H3,(H,28,29)/t14-,15?/m0/s1
InChIKeyUAXJCGKHGZPXRG-MLCCFXAWSA-N
MW442.59 g/mol
LogP4.22
Rot. Bonds4

About (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 155408298) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID155408298
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1[C@@H](C)Cc2c(ccc(-c3csc(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H30N4O3S/c1-14-12-18-20(27(15(14)2)23(28)29)7-6-17(21(18)30-16-4-3-5-16)19-13-31-22(25-19)26-10-8-24-9-11-26/h6-7,13-16,24H,3-5,8-12H2,1-2H3,(H,28,29)/t14-,15?/m0/s1
InChIKeyUAXJCGKHGZPXRG-MLCCFXAWSA-N
XLogP4.22
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Related Compounds

(2S)-5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305999
(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076162
methyl 5-cyclobutyloxy-2-methyl-6-(1-methyl-2-piperazin-1-ylimidazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118306162
(2S)-5-cyclobutyloxy-6-[2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 174988210
tert-butyl 4-[4-[(2S)-1-acetyl-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate;tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,4-dibromo-1,3-thiazole;1,1-dichloroethane;methane;2,2,2-trifluoroacetic acid
CID 157225469
4-(2-piperazin-1-yl-1,3-thiazol-4-yl)benzene-1,3-diol
CID 122668656
(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075536
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076348
bis(tert-butyl 4-(4-bromo-1,3-thiazol-2-yl)-4-hydroxypiperidine-1-carboxylate);tert-butyl 4-oxopiperidine-1-carboxylate;(2S)-5-cyclobutyloxy-6-[2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid;(2S)-5-cyclobutyloxy-6-[2-(4-hydroxypiperidin-4-yl)-1,3-thiazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid;2,4-dibromo-1,3-thiazole;methyl (2S)-6-bromo-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-5-cyclobutyloxy-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158366875
5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 155408434
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
[5-cyclobutyloxy-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076329

Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 155408298) is (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1[C@@H](C)Cc2c(ccc(-c3csc(N4CCNCC4)n3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is UAXJCGKHGZPXRG-MLCCFXAWSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-14-12-18-20(27(15(14)2)23(28)29)7-6-17(21(18)30-16-4-3-5-16)19-13-31-22(25-19)26-10-8-24-9-11-26/h6-7,13-16,24H,3-5,8-12H2,1-2H3,(H,28,29)/t14-,15?/m0/s1.
What are the key properties of (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 442.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-cyclobutyloxy-2,3-dimethyl-6-(2-piperazin-1-yl-1,3-thiazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 155408298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).