3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C26H21N3O3S2 — CID 3292956

IUPAC3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2C)cc1
InChIInChI=1S/C26H21N3O3S2/c1-15-8-10-17(11-9-15)24-16(2)23(19-6-4-5-7-20(19)27-24)25(30)29-26-28-21-13-12-18(34(3,31)32)14-22(21)33-26/h4-14H,1-3H3,(H,28,29,30)
InChIKeySWCMSYUXYDVAKX-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.78
Rot. Bonds4

About 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 3292956) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID3292956
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2nc3ccccc3c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2C)cc1
InChIInChI=1S/C26H21N3O3S2/c1-15-8-10-17(11-9-15)24-16(2)23(19-6-4-5-7-20(19)27-24)25(30)29-26-28-21-13-12-18(34(3,31)32)14-22(21)33-26/h4-14H,1-3H3,(H,28,29,30)
InChIKeySWCMSYUXYDVAKX-UHFFFAOYSA-N
XLogP5.78
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3320099
3-methyl-2-(4-methylphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4292288
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
5-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17013473
3-methyl-2-(4-methylphenyl)-N-(1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 4101580
3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 4079544
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 2971235
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
3-methyl-2-(4-methylphenyl)-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4185223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 3292956) is 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is SWCMSYUXYDVAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-15-8-10-17(11-9-15)24-16(2)23(19-6-4-5-7-20(19)27-24)25(30)29-26-28-21-13-12-18(34(3,31)32)14-22(21)33-26/h4-14H,1-3H3,(H,28,29,30).
What are the key properties of 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 3292956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).