4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

C26H24N4O2S2 — CID 31111531

About 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 31111531) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 31111531
• Molecular Formula: C26H24N4O2S2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.13
• IUPAC Name: 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile
• SMILES: Cc1csc(SCc2c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)oc3ccccc23)n1
• InChI: InChI=1S/C26H24N4O2S2/c1-18-16-33-26(28-18)34-17-22-21-4-2-3-5-23(21)32-24(22)25(31)30-12-10-29(11-13-30)15-20-8-6-19(14-27)7-9-20/h2-9,16H,10-13,15,17H2,1H3
• InChIKey: JVNWGTBRKFWZCN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 73.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 31111531) is 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is Cc1csc(SCc2c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)oc3ccccc23)n1.

What is the InChIKey of 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is JVNWGTBRKFWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-18-16-33-26(28-18)34-17-22-21-4-2-3-5-23(21)32-24(22)25(31)30-12-10-29(11-13-30)15-20-8-6-19(14-27)7-9-20/h2-9,16H,10-13,15,17H2,1H3.

What are the key properties of 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile?

4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 488.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).