2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C25H25N5O3S — CID 36635196

About 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 36635196) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 36635196
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: N#Cc1ccnc(N2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)c1
• InChI: InChI=1S/C25H25N5O3S/c26-16-19-5-6-27-24(14-19)29-9-7-28(8-10-29)18-25(31)30(17-21-2-1-13-34-21)20-3-4-22-23(15-20)33-12-11-32-22/h1-6,13-15H,7-12,17-18H2
• InChIKey: MXCKHCIQFMGBDG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 81.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 36635196) is 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is N#Cc1ccnc(N2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)c1.

What is the InChIKey of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is MXCKHCIQFMGBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-16-19-5-6-27-24(14-19)29-9-7-28(8-10-29)18-25(31)30(17-21-2-1-13-34-21)20-3-4-22-23(15-20)33-12-11-32-22/h1-6,13-15H,7-12,17-18H2.

What are the key properties of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 475.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 36635196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).