6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

C29H23BrClN3OS — CID 4649671

IUPAC6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C29H23BrClN3OS/c1-16(2)18-4-6-20(7-5-18)27-17(3)36-29(33-27)34-28(35)24-15-26(19-8-11-22(31)12-9-19)32-25-13-10-21(30)14-23(24)25/h4-16H,1-3H3,(H,33,34,35)
InChIKeyVRMNDXJIHXGGPP-UHFFFAOYSA-N
MW576.95 g/mol
LogP9.13
Rot. Bonds5

About 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (PubChem CID 4649671) has the molecular formula C29H23BrClN3OS and a molecular weight of 576.95 g/mol. Its IUPAC name is 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
PubChem CID4649671
Molecular FormulaC29H23BrClN3OS
Molecular Weight576.95 g/mol
Exact Mass575.04
IUPAC Name6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)nc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C29H23BrClN3OS/c1-16(2)18-4-6-20(7-5-18)27-17(3)36-29(33-27)34-28(35)24-15-26(19-8-11-22(31)12-9-19)32-25-13-10-21(30)14-23(24)25/h4-16H,1-3H3,(H,33,34,35)
InChIKeyVRMNDXJIHXGGPP-UHFFFAOYSA-N
XLogP9.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 98271715
4-bromo-2-chloro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 52670895
ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4526125
6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2541502
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 1406576
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
CID 4650685
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-4-(4-propan-2-ylphenyl)butanamide
CID 126211187
2-(5-methylfuran-2-yl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 1229890

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (CID 4649671) is 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is Cc1sc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(Br)cc23)nc1-c1ccc(C(C)C)cc1.
What is the InChIKey of 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The InChIKey is VRMNDXJIHXGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN3OS/c1-16(2)18-4-6-20(7-5-18)27-17(3)36-29(33-27)34-28(35)24-15-26(19-8-11-22(31)12-9-19)32-25-13-10-21(30)14-23(24)25/h4-16H,1-3H3,(H,33,34,35).
What are the key properties of 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 576.95 g/mol, XLogP of 9.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 4649671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).