2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide

C23H25N5O3S — CID 17066480

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 17066480) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 17066480
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1nnc(Cc2ccccc2)s1
• InChI: InChI=1S/C23H25N5O3S/c29-21(24-23-26-25-22(32-23)13-17-4-2-1-3-5-17)15-28-10-8-27(9-11-28)14-18-6-7-19-20(12-18)31-16-30-19/h1-7,12H,8-11,13-16H2,(H,24,26,29)
• InChIKey: QYFAKQKLHJETOB-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide (CID 17066480) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1nnc(Cc2ccccc2)s1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is QYFAKQKLHJETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-21(24-23-26-25-22(32-23)13-17-4-2-1-3-5-17)15-28-10-8-27(9-11-28)14-18-6-7-19-20(12-18)31-16-30-19/h1-7,12H,8-11,13-16H2,(H,24,26,29).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 451.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 17066480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).