4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide

C19H20N2OS — CID 11472797

IUPAC4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C19H20N2OS/c1-12-20-16-11-15(9-10-17(16)23-12)21-18(22)13-5-7-14(8-6-13)19(2,3)4/h5-11H,1-4H3,(H,21,22)
InChIKeyWDJDOSAGUOIRRT-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.15
Rot. Bonds2

About 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide

4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide (PubChem CID 11472797) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
PubChem CID11472797
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
SMILESCc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C19H20N2OS/c1-12-20-16-11-15(9-10-17(16)23-12)21-18(22)13-5-7-14(8-6-13)19(2,3)4/h5-11H,1-4H3,(H,21,22)
InChIKeyWDJDOSAGUOIRRT-UHFFFAOYSA-N
XLogP5.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
SB-782443
CID 9951636
2-Methyl-benzothiazole-6-carboxylic acid (4-acetyl-phenyl)-amide
CID 1085966
N-(2-ethylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 1331233
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
CID 2078423
2-(2-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2079669
2-(3-fluorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2085164
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylacetamide
CID 1372469
F0725-0480
CID 2880652

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide (CID 11472797) is 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide is Cc1nc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
The InChIKey is WDJDOSAGUOIRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12-20-16-11-15(9-10-17(16)23-12)21-18(22)13-5-7-14(8-6-13)19(2,3)4/h5-11H,1-4H3,(H,21,22).
What are the key properties of 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide?
4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide has a molecular weight of 324.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide is sourced from PubChem (CID 11472797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).