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

C22H26N4O2S — CID 22634355

IUPAC2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC(C)(C)C)sc3c2)c(C)c1
InChIInChI=1S/C22H26N4O2S/c1-12-9-13(2)18(14(3)10-12)24-19(27)15-7-8-16-17(11-15)29-21(23-16)25-20(28)26-22(4,5)6/h7-11H,1-6H3,(H,24,27)(H2,23,25,26,28)
InChIKeyARRPUFWMDUJPDE-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.39
Rot. Bonds3

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

2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634355) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634355
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC(C)(C)C)sc3c2)c(C)c1
InChIInChI=1S/C22H26N4O2S/c1-12-9-13(2)18(14(3)10-12)24-19(27)15-7-8-16-17(11-15)29-21(23-16)25-20(28)26-22(4,5)6/h7-11H,1-6H3,(H,24,27)(H2,23,25,26,28)
InChIKeyARRPUFWMDUJPDE-UHFFFAOYSA-N
XLogP5.39
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.39
H-Bond Donors ≤ 53
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
N-mesityl-4-methyl-2-(3-phenylureido)thiazole-5-carboxamide
CID 16897096
6-N-(2-chloro-6-methylphenyl)-2-N-cyclopropane-1,3-benzothiazole-2,6-dicarboxamide
CID 17960401

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634355) is 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC(C)(C)C)sc3c2)c(C)c1.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is ARRPUFWMDUJPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-12-9-13(2)18(14(3)10-12)24-19(27)15-7-8-16-17(11-15)29-21(23-16)25-20(28)26-22(4,5)6/h7-11H,1-6H3,(H,24,27)(H2,23,25,26,28).
What are the key properties of 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 410.54 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoylamino)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).