N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

C31H29N3OS — CID 5142108

IUPACN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C31H29N3OS/c1-5-20(3)22-14-16-23(17-15-22)27-18-36-31(33-27)34-30(35)28-21(4)29(24-12-10-19(2)11-13-24)32-26-9-7-6-8-25(26)28/h6-18,20H,5H2,1-4H3,(H,33,34,35)
InChIKeyHYUJTWAEMRBNGS-UHFFFAOYSA-N
MW491.66 g/mol
LogP8.41
Rot. Bonds6

About N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide

N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 5142108) has the molecular formula C31H29N3OS and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID5142108
Molecular FormulaC31H29N3OS
Molecular Weight491.66 g/mol
Exact Mass491.20
IUPAC NameN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)n2)cc1
InChIInChI=1S/C31H29N3OS/c1-5-20(3)22-14-16-23(17-15-22)27-18-36-31(33-27)34-30(35)28-21(4)29(24-12-10-19(2)11-13-24)32-26-9-7-6-8-25(26)28/h6-18,20H,5H2,1-4H3,(H,33,34,35)
InChIKeyHYUJTWAEMRBNGS-UHFFFAOYSA-N
XLogP8.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 58.41
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
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-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4641636
3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3497101
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 4118726
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 5196863
2-(4-chlorophenyl)-3-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4052157
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
3-methyl-2-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 4101580
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4128093

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide (CID 5142108) is N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is CCC(C)c1ccc(-c2csc(NC(=O)c3c(C)c(-c4ccc(C)cc4)nc4ccccc34)n2)cc1.
What is the InChIKey of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is HYUJTWAEMRBNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3OS/c1-5-20(3)22-14-16-23(17-15-22)27-18-36-31(33-27)34-30(35)28-21(4)29(24-12-10-19(2)11-13-24)32-26-9-7-6-8-25(26)28/h6-18,20H,5H2,1-4H3,(H,33,34,35).
What are the key properties of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide?
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-methyl-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 5142108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).