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

C21H24N4O2S — CID 22634288

IUPAC2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIInChI=1S/C21H24N4O2S/c1-12-7-6-8-13(2)17(12)23-18(26)14-9-10-15-16(11-14)28-20(22-15)24-19(27)25-21(3,4)5/h6-11H,1-5H3,(H,23,26)(H2,22,24,25,27)
InChIKeyKKOVRXWBZBBIRU-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.09
Rot. Bonds3

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

2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 22634288) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID22634288
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIInChI=1S/C21H24N4O2S/c1-12-7-6-8-13(2)17(12)23-18(26)14-9-10-15-16(11-14)28-20(22-15)24-19(27)25-21(3,4)5/h6-11H,1-5H3,(H,23,26)(H2,22,24,25,27)
InChIKeyKKOVRXWBZBBIRU-UHFFFAOYSA-N
XLogP5.09
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.09
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-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide (CID 22634288) is 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide is Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1.
What is the InChIKey of 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is KKOVRXWBZBBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-12-7-6-8-13(2)17(12)23-18(26)14-9-10-15-16(11-14)28-20(22-15)24-19(27)25-21(3,4)5/h6-11H,1-5H3,(H,23,26)(H2,22,24,25,27).
What are the key properties of 2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide?
2-(tert-butylcarbamoylamino)-N-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 5.09, 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-(2,6-dimethylphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 22634288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).