4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C21H24N2OS — CID 41235419

IUPAC4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C21H24N2OS/c1-13(2)15-8-11-17-18(12-15)25-20(22-17)23-19(24)14-6-9-16(10-7-14)21(3,4)5/h6-13H,1-5H3,(H,22,23,24)
InChIKeyADGBHIXQKDJDTB-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.97
Rot. Bonds3

About 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41235419) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41235419
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C21H24N2OS/c1-13(2)15-8-11-17-18(12-15)25-20(22-17)23-19(24)14-6-9-16(10-7-14)21(3,4)5/h6-13H,1-5H3,(H,22,23,24)
InChIKeyADGBHIXQKDJDTB-UHFFFAOYSA-N
XLogP5.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
3,4,5-triethoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235435
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 18560934
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 41235419) is 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CC(C)c1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ADGBHIXQKDJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-13(2)15-8-11-17-18(12-15)25-20(22-17)23-19(24)14-6-9-16(10-7-14)21(3,4)5/h6-13H,1-5H3,(H,22,23,24).
What are the key properties of 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 352.50 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41235419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).