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

C25H19N3OS — CID 4140886

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1C
InChIInChI=1S/C25H19N3OS/c1-15-11-12-17(13-16(15)2)22-14-19(18-7-3-4-8-20(18)26-22)24(29)28-25-27-21-9-5-6-10-23(21)30-25/h3-14H,1-2H3,(H,27,28,29)
InChIKeyVWTAWEBOXPBYGL-UHFFFAOYSA-N
MW409.51 g/mol
LogP6.38
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide (PubChem CID 4140886) has the molecular formula C25H19N3OS and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
PubChem CID4140886
Molecular FormulaC25H19N3OS
Molecular Weight409.51 g/mol
Exact Mass409.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1C
InChIInChI=1S/C25H19N3OS/c1-15-11-12-17(13-16(15)2)22-14-19(18-7-3-4-8-20(18)26-22)24(29)28-25-27-21-9-5-6-10-23(21)30-25/h3-14H,1-2H3,(H,27,28,29)
InChIKeyVWTAWEBOXPBYGL-UHFFFAOYSA-N
XLogP6.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide (CID 4140886) is N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)cc1C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
The InChIKey is VWTAWEBOXPBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS/c1-15-11-12-17(13-16(15)2)22-14-19(18-7-3-4-8-20(18)26-22)24(29)28-25-27-21-9-5-6-10-23(21)30-25/h3-14H,1-2H3,(H,27,28,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4140886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).