4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide

C22H30N6O3S — CID 24591568

About 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide

4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide (PubChem CID 24591568) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide.

Molecular Properties

• Compound Name: 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
• PubChem CID: 24591568
• Molecular Formula: C22H30N6O3S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.21
• IUPAC Name: 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
• SMILES: CC(Sc1nnc(N2CCCCC2)n1CC1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C22H30N6O3S/c1-15(20(30)24-17-9-7-16(8-10-17)19(23)29)32-22-26-25-21(27-11-3-2-4-12-27)28(22)14-18-6-5-13-31-18/h7-10,15,18H,2-6,11-14H2,1H3,(H2,23,29)(H,24,30)
• InChIKey: ZCINQQKROQBACH-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?

The IUPAC name of 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide (CID 24591568) is 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide.

What is the SMILES notation for 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?

The canonical SMILES for 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide is CC(Sc1nnc(N2CCCCC2)n1CC1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1.

What is the InChIKey of 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?

The InChIKey is ZCINQQKROQBACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-15(20(30)24-17-9-7-16(8-10-17)19(23)29)32-22-26-25-21(27-11-3-2-4-12-27)28(22)14-18-6-5-13-31-18/h7-10,15,18H,2-6,11-14H2,1H3,(H2,23,29)(H,24,30).

What are the key properties of 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide?

4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide has a molecular weight of 458.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide is sourced from PubChem (CID 24591568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).