3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium

C22H28N3OS2+ — CID 7580394

IUPAC3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium
SMILESCSc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C22H27N3OS2/c1-15-11-12-19-20(16(15)2)23-22(28-19)25(14-8-13-24(3)4)21(26)17-9-6-7-10-18(17)27-5/h6-7,9-12H,8,13-14H2,1-5H3/p+1
InChIKeyNVSGAIBOFIXXPO-UHFFFAOYSA-O
MW414.62 g/mol
LogP3.82
Rot. Bonds7

About 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium

3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 7580394) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium
PubChem CID7580394
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC Name3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium
SMILESCSc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(C)c(C)ccc2s1
InChIInChI=1S/C22H27N3OS2/c1-15-11-12-19-20(16(15)2)23-22(28-19)25(14-8-13-24(3)4)21(26)17-9-6-7-10-18(17)27-5/h6-7,9-12H,8,13-14H2,1-5H3/p+1
InChIKeyNVSGAIBOFIXXPO-UHFFFAOYSA-O
XLogP3.82
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(furan-2-carbonyl)amino]propyl-dimethylazanium
CID 7208930
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510746
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
methyl 2-[2-(dimethylamino)ethyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43961724
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046545
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium (CID 7580394) is 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium is CSc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(C)c(C)ccc2s1.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium?
The InChIKey is NVSGAIBOFIXXPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS2/c1-15-11-12-19-20(16(15)2)23-22(28-19)25(14-8-13-24(3)4)21(26)17-9-6-7-10-18(17)27-5/h6-7,9-12H,8,13-14H2,1-5H3/p+1.
What are the key properties of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium?
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 414.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7580394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).