N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C21H26N6OS — CID 22199051

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 22199051) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
• PubChem CID: 22199051
• Molecular Formula: C21H26N6OS
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.19
• IUPAC Name: N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
• SMILES: N#Cc1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc2c1CCCCCC2
• InChI: InChI=1S/C21H26N6OS/c22-14-17-16-6-3-1-2-4-7-18(16)29-20(17)25-19(28)15-26-10-12-27(13-11-26)21-23-8-5-9-24-21/h5,8-9H,1-4,6-7,10-13,15H2,(H,25,28)
• InChIKey: RHQZUOFEQHWKGH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 22199051) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is N#Cc1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc2c1CCCCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

The InChIKey is RHQZUOFEQHWKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c22-14-17-16-6-3-1-2-4-7-18(16)29-20(17)25-19(28)15-26-10-12-27(13-11-26)21-23-8-5-9-24-21/h5,8-9H,1-4,6-7,10-13,15H2,(H,25,28).

What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 410.55 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 22199051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).