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

C23H30N3O3S+ — CID 7507341

IUPAC2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-6-15-29-18-9-7-17(8-10-18)22(27)26(14-13-25(2)3)23-24-20-12-11-19(28-4)16-21(20)30-23/h7-12,16H,5-6,13-15H2,1-4H3/p+1
InChIKeyIMVHNNUFSOJRHX-UHFFFAOYSA-O
MW428.58 g/mol
LogP3.28
Rot. Bonds10

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

2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507341) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507341
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C23H29N3O3S/c1-5-6-15-29-18-9-7-17(8-10-18)22(27)26(14-13-25(2)3)23-24-20-12-11-19(28-4)16-21(20)30-23/h7-12,16H,5-6,13-15H2,1-4H3/p+1
InChIKeyIMVHNNUFSOJRHX-UHFFFAOYSA-O
XLogP3.28
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923050
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
N-(6-bromo-1,3-benzothiazol-2-yl)-4-butoxy-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923336
4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925212
2-[(4-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510632
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43960070
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pentoxybenzamide;hydrochloride
CID 44922981
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 43963556
4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959419

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507341) is 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is CCCCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is IMVHNNUFSOJRHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-5-6-15-29-18-9-7-17(8-10-18)22(27)26(14-13-25(2)3)23-24-20-12-11-19(28-4)16-21(20)30-23/h7-12,16H,5-6,13-15H2,1-4H3/p+1.
What are the key properties of 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 428.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).