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

C24H21N5O2S2 — CID 55456322

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

2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55456322) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 55456322
• Molecular Formula: C24H21N5O2S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1csc(SCc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)oc3ccccc23)n1
• InChI: InChI=1S/C24H21N5O2S2/c1-16-14-32-24(27-16)33-15-19-18-6-2-3-7-20(18)31-21(19)23(30)29-11-9-28(10-12-29)22-17(13-25)5-4-8-26-22/h2-8,14H,9-12,15H2,1H3
• InChIKey: YEZHAMGPTUGJMT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 86.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55456322) is 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1csc(SCc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)oc3ccccc23)n1.

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

The InChIKey is YEZHAMGPTUGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-16-14-32-24(27-16)33-15-19-18-6-2-3-7-20(18)31-21(19)23(30)29-11-9-28(10-12-29)22-17(13-25)5-4-8-26-22/h2-8,14H,9-12,15H2,1H3.

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

2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 475.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55456322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).