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

C20H22N2OS — CID 46823819

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2OS/c1-20(2,3)15-10-8-14(9-11-15)19(23)21-13-12-18-22-16-6-4-5-7-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyOYMRUVDPSBIUAO-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.57
Rot. Bonds4

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

N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide (PubChem CID 46823819) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
PubChem CID46823819
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2OS/c1-20(2,3)15-10-8-14(9-11-15)19(23)21-13-12-18-22-16-6-4-5-7-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyOYMRUVDPSBIUAO-UHFFFAOYSA-N
XLogP4.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methylpropanamide;hydrochloride
CID 119272618
N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 57243108
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 46823899
N-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46823942
5-acetyl-N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 39996788
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 119692188
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 91408055
N-(1,3-benzothiazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 24543254

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide (CID 46823819) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide?
The InChIKey is OYMRUVDPSBIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-20(2,3)15-10-8-14(9-11-15)19(23)21-13-12-18-22-16-6-4-5-7-17(16)24-18/h4-11H,12-13H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide has a molecular weight of 338.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide is sourced from PubChem (CID 46823819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).