dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium

C22H28N3OS2+ — CID 7577098

About dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium

dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium (PubChem CID 7577098) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
• PubChem CID: 7577098
• Molecular Formula: C22H28N3OS2+
• Molecular Weight: 414.62 g/mol
• Exact Mass: 414.17
• IUPAC Name: dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium
• SMILES: Cc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)cc1
• InChI: InChI=1S/C22H27N3OS2/c1-16-9-11-18(12-10-16)27-15-20(26)25(14-6-13-24(3)4)22-23-21-17(2)7-5-8-19(21)28-22/h5,7-12H,6,13-15H2,1-4H3/p+1
• InChIKey: MTRYUDKNLXLNCF-UHFFFAOYSA-O
• XLogP: 3.57
• TPSA: 37.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium?

The IUPAC name of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium (CID 7577098) is dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium?

The canonical SMILES for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium is Cc1ccc(SCC(=O)N(CCC[NH+](C)C)c2nc3c(C)cccc3s2)cc1.

What is the InChIKey of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium?

The InChIKey is MTRYUDKNLXLNCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS2/c1-16-9-11-18(12-10-16)27-15-20(26)25(14-6-13-24(3)4)22-23-21-17(2)7-5-8-19(21)28-22/h5,7-12H,6,13-15H2,1-4H3/p+1.

What are the key properties of dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium?

dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium has a molecular weight of 414.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl]azanium is sourced from PubChem (CID 7577098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).