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

C23H22N4O2S2 — CID 31566183

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

[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 31566183) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 31566183
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
• SMILES: Cc1csc(SCc2c(C(=O)N3CCN(c4ccncc4)CC3)oc3ccccc23)n1
• InChI: InChI=1S/C23H22N4O2S2/c1-16-14-30-23(25-16)31-15-19-18-4-2-3-5-20(18)29-21(19)22(28)27-12-10-26(11-13-27)17-6-8-24-9-7-17/h2-9,14H,10-13,15H2,1H3
• InChIKey: KMZGMNCLGNAIOU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 62.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 31566183) is [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

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

The canonical SMILES for [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is Cc1csc(SCc2c(C(=O)N3CCN(c4ccncc4)CC3)oc3ccccc23)n1.

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

The InChIKey is KMZGMNCLGNAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-16-14-30-23(25-16)31-15-19-18-4-2-3-5-20(18)29-21(19)22(28)27-12-10-26(11-13-27)17-6-8-24-9-7-17/h2-9,14H,10-13,15H2,1H3.

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

[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 450.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 31566183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).