3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

C25H27N5O2S2 — CID 5309329

About 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one

3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (PubChem CID 5309329) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
• PubChem CID: 5309329
• Molecular Formula: C25H27N5O2S2
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.16
• IUPAC Name: 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one
• SMILES: Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C25H27N5O2S2/c1-17-11-13-28(14-12-17)23(31)16-33-24-27-26-22(30(24)19-8-4-3-7-18(19)2)15-29-20-9-5-6-10-21(20)34-25(29)32/h3-10,17H,11-16H2,1-2H3
• InChIKey: QLDBQMTUTFLRLY-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 73.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?

The IUPAC name of 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one (CID 5309329) is 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one.

What is the SMILES notation for 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?

The canonical SMILES for 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1.

What is the InChIKey of 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?

The InChIKey is QLDBQMTUTFLRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c1-17-11-13-28(14-12-17)23(31)16-33-24-27-26-22(30(24)19-8-4-3-7-18(19)2)15-29-20-9-5-6-10-21(20)34-25(29)32/h3-10,17H,11-16H2,1-2H3.

What are the key properties of 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one?

3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one has a molecular weight of 493.66 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 5309329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).