1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea

C22H28N6OS2 — CID 87231048

About 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea

1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea (PubChem CID 87231048) has the molecular formula C22H28N6OS2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
• PubChem CID: 87231048
• Molecular Formula: C22H28N6OS2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.18
• IUPAC Name: 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCSc3nccn3C)s2)c(N2CCCCC2)c1
• InChI: InChI=1S/C22H28N6OS2/c1-16-6-7-18(19(14-16)28-10-4-3-5-11-28)25-20(29)26-21-24-15-17(31-21)8-13-30-22-23-9-12-27(22)2/h6-7,9,12,14-15H,3-5,8,10-11,13H2,1-2H3,(H2,24,25,26,29)
• InChIKey: WBHDWVHMYCXHJV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea?

The IUPAC name of 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea (CID 87231048) is 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea.

What is the SMILES notation for 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea?

The canonical SMILES for 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea is Cc1ccc(NC(=O)Nc2ncc(CCSc3nccn3C)s2)c(N2CCCCC2)c1.

What is the InChIKey of 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea?

The InChIKey is WBHDWVHMYCXHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS2/c1-16-6-7-18(19(14-16)28-10-4-3-5-11-28)25-20(29)26-21-24-15-17(31-21)8-13-30-22-23-9-12-27(22)2/h6-7,9,12,14-15H,3-5,8,10-11,13H2,1-2H3,(H2,24,25,26,29).

What are the key properties of 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea?

1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea has a molecular weight of 456.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 87231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).