3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium

C22H28N3OS+ — CID 7512818

IUPAC3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3C)nc2c1
InChIInChI=1S/C22H27N3OS/c1-15-13-17(3)20-19(14-15)23-22(27-20)25(12-8-11-24(4)5)21(26)18-10-7-6-9-16(18)2/h6-7,9-10,13-14H,8,11-12H2,1-5H3/p+1
InChIKeyQVROBZZKDQVNEK-UHFFFAOYSA-O
MW382.55 g/mol
LogP3.40
Rot. Bonds6

About 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium

3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512818) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
PubChem CID7512818
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3C)nc2c1
InChIInChI=1S/C22H27N3OS/c1-15-13-17(3)20-19(14-15)23-22(27-20)25(12-8-11-24(4)5)21(26)18-10-7-6-9-16(18)2/h6-7,9-10,13-14H,8,11-12H2,1-5H3/p+1
InChIKeyQVROBZZKDQVNEK-UHFFFAOYSA-O
XLogP3.40
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512782
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
CID 7512794
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510934
2-chloro-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931140
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44932092
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046342
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41348414
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium
CID 7525231
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium (CID 7512818) is 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium is Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3C)nc2c1.
What is the InChIKey of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium?
The InChIKey is QVROBZZKDQVNEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-15-13-17(3)20-19(14-15)23-22(27-20)25(12-8-11-24(4)5)21(26)18-10-7-6-9-16(18)2/h6-7,9-10,13-14H,8,11-12H2,1-5H3/p+1.
What are the key properties of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium?
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 382.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).