2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

C21H23N3O2S — CID 22634175

IUPAC2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C(C)C)sc3c2)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-11(2)19(25)24-21-22-16-7-6-15(10-17(16)27-21)20(26)23-18-13(4)8-12(3)9-14(18)5/h6-11H,1-5H3,(H,23,26)(H,22,24,25)
InChIKeyBZQDWWVZZWHGEO-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.07
Rot. Bonds4

About 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide

2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634175) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634175
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C(C)C)sc3c2)c(C)c1
InChIInChI=1S/C21H23N3O2S/c1-11(2)19(25)24-21-22-16-7-6-15(10-17(16)27-21)20(26)23-18-13(4)8-12(3)9-14(18)5/h6-11H,1-5H3,(H,23,26)(H,22,24,25)
InChIKeyBZQDWWVZZWHGEO-UHFFFAOYSA-N
XLogP5.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, N-2-benzothiazolyl-4-nitro-
CID 215271
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
N-Benzothiazol-2-yl-benzamide
CID 689669
Benzamide, N-2-benzothiazolyl-4-fluoro-
CID 749175
N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155389
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 8892653
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
Iwp-2
CID 2155128
6-N-(2-chloro-6-methylphenyl)-2-N-cyclopropane-1,3-benzothiazole-2,6-dicarboxamide
CID 17960401
2-(Benzoylamino)-4-methyl-n-(2,4,6-trimethylphenyl)-5-thiazolecarboxamide
CID 21911517

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634175) is 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C(C)C)sc3c2)c(C)c1.
What is the InChIKey of 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is BZQDWWVZZWHGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-11(2)19(25)24-21-22-16-7-6-15(10-17(16)27-21)20(26)23-18-13(4)8-12(3)9-14(18)5/h6-11H,1-5H3,(H,23,26)(H,22,24,25).
What are the key properties of 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).