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

C21H25FN3OS+ — CID 7512794

IUPAC3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C21H24FN3OS/c1-14-11-15(2)19-18(12-14)23-21(27-19)25(10-6-9-24(3)4)20(26)16-7-5-8-17(22)13-16/h5,7-8,11-13H,6,9-10H2,1-4H3/p+1
InChIKeyRCGONIWYVXFLSM-UHFFFAOYSA-O
MW386.52 g/mol
LogP3.23
Rot. Bonds6

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

3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512794) has the molecular formula C21H25FN3OS+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
PubChem CID7512794
Molecular FormulaC21H25FN3OS+
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C21H24FN3OS/c1-14-11-15(2)19-18(12-14)23-21(27-19)25(10-6-9-24(3)4)20(26)16-7-5-8-17(22)13-16/h5,7-8,11-13H,6,9-10H2,1-4H3/p+1
InChIKeyRCGONIWYVXFLSM-UHFFFAOYSA-O
XLogP3.23
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)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)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7512818
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572617
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046350
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
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
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 18564032
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 7511913
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
3-butoxy-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 43964256

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium (CID 7512794) is 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium is Cc1cc(C)c2sc(N(CCC[NH+](C)C)C(=O)c3cccc(F)c3)nc2c1.
What is the InChIKey of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium?
The InChIKey is RCGONIWYVXFLSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3OS/c1-14-11-15(2)19-18(12-14)23-21(27-19)25(10-6-9-24(3)4)20(26)16-7-5-8-17(22)13-16/h5,7-8,11-13H,6,9-10H2,1-4H3/p+1.
What are the key properties of 3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium?
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium has a molecular weight of 386.52 g/mol, XLogP of 3.23, 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)-(3-fluorobenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).