2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C23H30N3O2S+ — CID 7507378

IUPAC2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](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/p+1
InChIKeyWIUCIMNBPIPGGY-UHFFFAOYSA-O
MW412.58 g/mol
LogP3.39
Rot. Bonds6

About 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507378) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507378
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](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/p+1
InChIKeyWIUCIMNBPIPGGY-UHFFFAOYSA-O
XLogP3.39
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507379
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
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
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
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507378) is 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C(C)(C)C)cc3)sc2c1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is WIUCIMNBPIPGGY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 412.58 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).