4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C23H29N3O2S — CID 7507379

IUPAC4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-23(2,3)17-9-7-16(8-10-17)21(27)26(14-13-25(4)5)22-24-19-12-11-18(28-6)15-20(19)29-22/h7-12,15H,13-14H2,1-6H3
InChIKeyWIUCIMNBPIPGGY-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.81
Rot. Bonds6

About 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7507379) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID7507379
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1
InChIInChI=1S/C23H29N3O2S/c1-23(2,3)17-9-7-16(8-10-17)21(27)26(14-13-25(4)5)22-24-19-12-11-18(28-6)15-20(19)29-22/h7-12,15H,13-14H2,1-6H3
InChIKeyWIUCIMNBPIPGGY-UHFFFAOYSA-N
XLogP4.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922896
methyl 4-[3-(dimethylamino)propyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43963488
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507317
N-[2-(dimethylamino)ethyl]-3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507331
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909237
4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
methyl 4-[2-(dimethylamino)ethyl-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 90602411
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926688
4-tert-butyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959342
N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045098

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 7507379) is 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is WIUCIMNBPIPGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-23(2,3)17-9-7-16(8-10-17)21(27)26(14-13-25(4)5)22-24-19-12-11-18(28-6)15-20(19)29-22/h7-12,15H,13-14H2,1-6H3.
What are the key properties of 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7507379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).