N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide

C18H18N2OS — CID 722343

IUPACN-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-18(2,3)13-10-8-12(9-11-13)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-11H,1-3H3,(H,19,20,21)
InChIKeyPQEMVWNERIBJJT-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.85
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide

N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide (PubChem CID 722343) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide
PubChem CID722343
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2OS/c1-18(2,3)13-10-8-12(9-11-13)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-11H,1-3H3,(H,19,20,21)
InChIKeyPQEMVWNERIBJJT-UHFFFAOYSA-N
XLogP4.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide (CID 722343) is N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide?
The InChIKey is PQEMVWNERIBJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-18(2,3)13-10-8-12(9-11-13)16(21)20-17-19-14-6-4-5-7-15(14)22-17/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide?
N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-tert-butylbenzamide is sourced from PubChem (CID 722343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).