2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

C21H17N3OS — CID 1261317

IUPAC2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1
InChIInChI=1S/C21H17N3OS/c1-13-7-8-14(2)16(11-13)19-12-17(15-5-3-4-6-18(15)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25)
InChIKeyMCMXDPBCCHGEDA-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.23
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide

2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (PubChem CID 1261317) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
PubChem CID1261317
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1
InChIInChI=1S/C21H17N3OS/c1-13-7-8-14(2)16(11-13)19-12-17(15-5-3-4-6-18(15)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25)
InChIKeyMCMXDPBCCHGEDA-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide (CID 1261317) is 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is MCMXDPBCCHGEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-13-7-8-14(2)16(11-13)19-12-17(15-5-3-4-6-18(15)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25).
What are the key properties of 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1261317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).