4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C25H20BrN3O4S — CID 23945037

IUPAC4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccc(Br)cc3s2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H20BrN3O4S/c1-12-21(24(31)29-25-28-15-7-6-14(26)10-20(15)34-25)22(23-16(27-12)3-2-4-17(23)30)13-5-8-18-19(9-13)33-11-32-18/h5-10,22,27H,2-4,11H2,1H3,(H,28,29,31)
InChIKeyZQYJVQHLHWICTJ-UHFFFAOYSA-N
MW538.42 g/mol
LogP5.39
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23945037) has the molecular formula C25H20BrN3O4S and a molecular weight of 538.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID23945037
Molecular FormulaC25H20BrN3O4S
Molecular Weight538.42 g/mol
Exact Mass537.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccc(Br)cc3s2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H20BrN3O4S/c1-12-21(24(31)29-25-28-15-7-6-14(26)10-20(15)34-25)22(23-16(27-12)3-2-4-17(23)30)13-5-8-18-19(9-13)33-11-32-18/h5-10,22,27H,2-4,11H2,1H3,(H,28,29,31)
InChIKeyZQYJVQHLHWICTJ-UHFFFAOYSA-N
XLogP5.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1093004
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804087
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023852
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23828206
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1135339
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
(4R)-N-(6-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92905273
(4S)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 124578542
N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23917071

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23945037) is 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2nc3ccc(Br)cc3s2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is ZQYJVQHLHWICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4S/c1-12-21(24(31)29-25-28-15-7-6-14(26)10-20(15)34-25)22(23-16(27-12)3-2-4-17(23)30)13-5-8-18-19(9-13)33-11-32-18/h5-10,22,27H,2-4,11H2,1H3,(H,28,29,31).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 538.42 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23945037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).