2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C26H26N4O3S — CID 22634502

IUPAC2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(C)c1
InChIInChI=1S/C26H26N4O3S/c1-14-10-16(3)23(17(4)11-14)29-24(31)18-6-8-21-22(13-18)34-26(28-21)30-25(32)27-20-9-7-19(33-5)12-15(20)2/h6-13H,1-5H3,(H,29,31)(H2,27,28,30,32)
InChIKeyHIGWNTKKTUVHSO-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.43
Rot. Bonds5

About 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634502) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634502
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(C)c1
InChIInChI=1S/C26H26N4O3S/c1-14-10-16(3)23(17(4)11-14)29-24(31)18-6-8-21-22(13-18)34-26(28-21)30-25(32)27-20-9-7-19(33-5)12-15(20)2/h6-13H,1-5H3,(H,29,31)(H2,27,28,30,32)
InChIKeyHIGWNTKKTUVHSO-UHFFFAOYSA-N
XLogP6.43
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
[6-[(2-bromo-4,6-dimethylphenyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 22634333
2-[(2,3-dimethyl-1H-indol-5-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634228
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
2-(pent-4-ynoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634131
2-[3-(2,3,4-trimethoxyphenyl)propanoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634262
N-(6-methoxy-1,3-benzothiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 18147913
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661
N-(2,4-dimethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518411

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634502) is 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is COc1ccc(NC(=O)Nc2nc3ccc(C(=O)Nc4c(C)cc(C)cc4C)cc3s2)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is HIGWNTKKTUVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-14-10-16(3)23(17(4)11-14)29-24(31)18-6-8-21-22(13-18)34-26(28-21)30-25(32)27-20-9-7-19(33-5)12-15(20)2/h6-13H,1-5H3,(H,29,31)(H2,27,28,30,32).
What are the key properties of 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).