2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

C28H21Cl2N3OS — CID 3361056

IUPAC2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)n2)cc1
InChIInChI=1S/C28H21Cl2N3OS/c1-16(2)17-7-9-18(10-8-17)26-15-35-28(32-26)33-27(34)21-14-25(19-11-12-22(29)23(30)13-19)31-24-6-4-3-5-20(21)24/h3-16H,1-2H3,(H,32,33,34)
InChIKeyRJTYFAAPKNGEFR-UHFFFAOYSA-N
MW518.47 g/mol
LogP8.71
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (PubChem CID 3361056) has the molecular formula C28H21Cl2N3OS and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
PubChem CID3361056
Molecular FormulaC28H21Cl2N3OS
Molecular Weight518.47 g/mol
Exact Mass517.08
IUPAC Name2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)n2)cc1
InChIInChI=1S/C28H21Cl2N3OS/c1-16(2)17-7-9-18(10-8-17)26-15-35-28(32-26)33-27(34)21-14-25(19-11-12-22(29)23(30)13-19)31-24-6-4-3-5-20(21)24/h3-16H,1-2H3,(H,32,33,34)
InChIKeyRJTYFAAPKNGEFR-UHFFFAOYSA-N
XLogP8.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methylthiophen-2-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3275160
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905
2-(4-chlorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2163412
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4641636
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 2162604
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4617193
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
CID 5151402
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
2,4-dichloro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5057994
2-(5-methylthiophen-2-yl)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 3400866
2-methyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 18291417
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-2-phenylquinoline-4-carboxamide
CID 3624127

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (CID 3361056) is 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is CC(C)c1ccc(-c2csc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc34)n2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
The InChIKey is RJTYFAAPKNGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3OS/c1-16(2)17-7-9-18(10-8-17)26-15-35-28(32-26)33-27(34)21-14-25(19-11-12-22(29)23(30)13-19)31-24-6-4-3-5-20(21)24/h3-16H,1-2H3,(H,32,33,34).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?
2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 8.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 3361056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).