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

C24H23N3O3S2 — CID 25355482

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

[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone (PubChem CID 25355482) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
• PubChem CID: 25355482
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
• SMILES: Cc1csc(SCc2c(C(=O)N3CCN(c4ccccc4O)CC3)oc3ccccc23)n1
• InChI: InChI=1S/C24H23N3O3S2/c1-16-14-31-24(25-16)32-15-18-17-6-2-5-9-21(17)30-22(18)23(29)27-12-10-26(11-13-27)19-7-3-4-8-20(19)28/h2-9,14,28H,10-13,15H2,1H3
• InChIKey: NVOOSDXWYNSSKH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone (CID 25355482) is [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone.

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

The canonical SMILES for [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone is Cc1csc(SCc2c(C(=O)N3CCN(c4ccccc4O)CC3)oc3ccccc23)n1.

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

The InChIKey is NVOOSDXWYNSSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-16-14-31-24(25-16)32-15-18-17-6-2-5-9-21(17)30-22(18)23(29)27-12-10-26(11-13-27)19-7-3-4-8-20(19)28/h2-9,14,28H,10-13,15H2,1H3.

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

[4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone has a molecular weight of 465.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-hydroxyphenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 25355482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).