3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C22H28N3OS+ — CID 7512313

IUPAC3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)c(C)c1
InChIInChI=1S/C22H27N3OS/c1-15-10-11-18(17(3)14-15)21(26)25(13-7-12-24(4)5)22-23-20-16(2)8-6-9-19(20)27-22/h6,8-11,14H,7,12-13H2,1-5H3/p+1
InChIKeyPXLPDSNPYQHQTR-UHFFFAOYSA-O
MW382.55 g/mol
LogP3.40
Rot. Bonds6

About 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7512313) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7512313
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)c(C)c1
InChIInChI=1S/C22H27N3OS/c1-15-10-11-18(17(3)14-15)21(26)25(13-7-12-24(4)5)22-23-20-16(2)8-6-9-19(20)27-22/h6,8-11,14H,7,12-13H2,1-5H3/p+1
InChIKeyPXLPDSNPYQHQTR-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-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511519
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7510784
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
CID 7208752
2,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 8670703
2-[1,3-benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7577330
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
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-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
CID 7577098
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7512313) is 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is PXLPDSNPYQHQTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-15-10-11-18(17(3)14-15)21(26)25(13-7-12-24(4)5)22-23-20-16(2)8-6-9-19(20)27-22/h6,8-11,14H,7,12-13H2,1-5H3/p+1.
What are the key properties of 3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(2,4-dimethylbenzoyl)-(4-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-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).