N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide

C30H26ClN3OS — CID 4118726

IUPACN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C30H26ClN3OS/c1-18-26(23-7-5-6-8-24(23)32-27(18)20-11-15-22(31)16-12-20)28(35)34-29-33-25(17-36-29)19-9-13-21(14-10-19)30(2,3)4/h5-17H,1-4H3,(H,33,34,35)
InChIKeyVEOCIZKODWZWKN-UHFFFAOYSA-N
MW512.08 g/mol
LogP8.54
Rot. Bonds4

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide (PubChem CID 4118726) has the molecular formula C30H26ClN3OS and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
PubChem CID4118726
Molecular FormulaC30H26ClN3OS
Molecular Weight512.08 g/mol
Exact Mass511.15
IUPAC NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
SMILESCc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C30H26ClN3OS/c1-18-26(23-7-5-6-8-24(23)32-27(18)20-11-15-22(31)16-12-20)28(35)34-29-33-25(17-36-29)19-9-13-21(14-10-19)30(2,3)4/h5-17H,1-4H3,(H,33,34,35)
InChIKeyVEOCIZKODWZWKN-UHFFFAOYSA-N
XLogP8.54
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 5142369
2-(4-chlorophenyl)-3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4052157
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-2-phenylquinoline-4-carboxamide
CID 3624127
2-(4-methoxyphenyl)-3-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3308982
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 5196863
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5142108
3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3497101
N-(3-chloro-2-methylphenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 4598945
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]ethyl]-3-methylquinoline-4-carboxamide
CID 4160455
2-(4-chlorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2163412
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
2-(4-chlorophenyl)-N-[4-[4-[[2-(4-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]-3-methylquinoline-4-carboxamide
CID 3533143

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide (CID 4118726) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide is Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
The InChIKey is VEOCIZKODWZWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3OS/c1-18-26(23-7-5-6-8-24(23)32-27(18)20-11-15-22(31)16-12-20)28(35)34-29-33-25(17-36-29)19-9-13-21(14-10-19)30(2,3)4/h5-17H,1-4H3,(H,33,34,35).
What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide?
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 8.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 4118726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).