2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C24H21N3OS — CID 2220758

IUPAC2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C24H21N3OS/c1-15-8-2-3-9-16(15)21-14-18(17-10-4-5-11-19(17)25-21)23(28)27-24-26-20-12-6-7-13-22(20)29-24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,26,27,28)
InChIKeyBSMIMDABUFQVKD-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.80
Rot. Bonds3

About 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 2220758) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID2220758
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIInChI=1S/C24H21N3OS/c1-15-8-2-3-9-16(15)21-14-18(17-10-4-5-11-19(17)25-21)23(28)27-24-26-20-12-6-7-13-22(20)29-24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,26,27,28)
InChIKeyBSMIMDABUFQVKD-UHFFFAOYSA-N
XLogP5.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzothiazol-2-yl-benzamide
CID 689669
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 591698
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
N-(4-methyl-1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 2105353
N-(4,6-dimethylpyridin-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1220150
N-(1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 790332
N-(1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 822875
N-(benzo[d]thiazol-2-yl)-4-benzoylbenzamide
CID 1548726
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzamide
CID 2147588
N-(1,3-benzothiazol-2-yl)-3,4,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 41677856
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 46186205

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 2220758) is 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1.
What is the InChIKey of 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is BSMIMDABUFQVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-15-8-2-3-9-16(15)21-14-18(17-10-4-5-11-19(17)25-21)23(28)27-24-26-20-12-6-7-13-22(20)29-24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,26,27,28).
What are the key properties of 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 2220758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).