3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C22H28N3OS+ — CID 7208594

IUPAC3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C22H27N3OS/c1-15-7-9-17(3)18(13-15)21(26)25(12-6-11-24(4)5)22-23-19-10-8-16(2)14-20(19)27-22/h7-10,13-14H,6,11-12H2,1-5H3/p+1
InChIKeyBJUXRDYPHHRLDF-UHFFFAOYSA-O
MW382.55 g/mol
LogP3.40
Rot. Bonds6

About 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208594) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7208594
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C22H27N3OS/c1-15-7-9-17(3)18(13-15)21(26)25(12-6-11-24(4)5)22-23-19-10-8-16(2)14-20(19)27-22/h7-10,13-14H,6,11-12H2,1-5H3/p+1
InChIKeyBJUXRDYPHHRLDF-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-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
3-[[4-(dimethylamino)benzoyl]-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7162474
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208586
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512572
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
CID 7208577
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208594) is 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1ccc(C)c(C(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is BJUXRDYPHHRLDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-15-7-9-17(3)18(13-15)21(26)25(12-6-11-24(4)5)22-23-19-10-8-16(2)14-20(19)27-22/h7-10,13-14H,6,11-12H2,1-5H3/p+1.
What are the key properties of 3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)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-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).