2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone

C23H31N5OS — CID 46393597

About 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone

2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 46393597) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone
• PubChem CID: 46393597
• Molecular Formula: C23H31N5OS
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone
• SMILES: Cc1cccc(N2CCN(c3nccnc3SCC(=O)N3CCCCC3)CC2)c1C
• InChI: InChI=1S/C23H31N5OS/c1-18-7-6-8-20(19(18)2)26-13-15-28(16-14-26)22-23(25-10-9-24-22)30-17-21(29)27-11-4-3-5-12-27/h6-10H,3-5,11-17H2,1-2H3
• InChIKey: SKPALVCYNVYAJE-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone?

The IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone (CID 46393597) is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone is Cc1cccc(N2CCN(c3nccnc3SCC(=O)N3CCCCC3)CC2)c1C.

What is the InChIKey of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone?

The InChIKey is SKPALVCYNVYAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-18-7-6-8-20(19(18)2)26-13-15-28(16-14-26)22-23(25-10-9-24-22)30-17-21(29)27-11-4-3-5-12-27/h6-10H,3-5,11-17H2,1-2H3.

What are the key properties of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone?

2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 425.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 46393597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).