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

C21H26N3OS+ — CID 7512782

IUPAC3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3)nc2c1
InChIInChI=1S/C21H25N3OS/c1-15-13-16(2)19-18(14-15)22-21(26-19)24(12-8-11-23(3)4)20(25)17-9-6-5-7-10-17/h5-7,9-10,13-14H,8,11-12H2,1-4H3/p+1
InChIKeyYPTUSXPSZLULPX-UHFFFAOYSA-O
MW368.53 g/mol
LogP3.09
Rot. Bonds6

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

3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7512782) has the molecular formula C21H26N3OS+ and a molecular weight of 368.53 g/mol. Its IUPAC name is 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7512782
Molecular FormulaC21H26N3OS+
Molecular Weight368.53 g/mol
Exact Mass368.18
IUPAC Name3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3)nc2c1
InChIInChI=1S/C21H25N3OS/c1-15-13-16(2)19-18(14-15)22-21(26-19)24(12-8-11-23(3)4)20(25)17-9-6-5-7-10-17/h5-7,9-10,13-14H,8,11-12H2,1-4H3/p+1
InChIKeyYPTUSXPSZLULPX-UHFFFAOYSA-O
XLogP3.09
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7512818
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
CID 7512794
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18563959
4-benzoyl-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924592
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 43964268
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489912
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510934
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide;hydrochloride
CID 44924651
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7512782) is 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3ccccc3)nc2c1.
What is the InChIKey of 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is YPTUSXPSZLULPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS/c1-15-13-16(2)19-18(14-15)22-21(26-19)24(12-8-11-23(3)4)20(25)17-9-6-5-7-10-17/h5-7,9-10,13-14H,8,11-12H2,1-4H3/p+1.
What are the key properties of 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 368.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl-(5,7-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).