N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

C23H26BrN3O4S — CID 4320343

About N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (PubChem CID 4320343) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
• PubChem CID: 4320343
• Molecular Formula: C23H26BrN3O4S
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
• SMILES: CC(=O)NC(CSc1cccc(Br)c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C23H26BrN3O4S/c1-16(28)25-20(14-32-19-4-2-3-18(24)12-19)23(29)27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)31-15-30-21/h2-6,11-12,20H,7-10,13-15H2,1H3,(H,25,28)
• InChIKey: FQDCLUMMAHZKJZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (CID 4320343) is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.

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

The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is CC(=O)NC(CSc1cccc(Br)c1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

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

The InChIKey is FQDCLUMMAHZKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-16(28)25-20(14-32-19-4-2-3-18(24)12-19)23(29)27-9-7-26(8-10-27)13-17-5-6-21-22(11-17)31-15-30-21/h2-6,11-12,20H,7-10,13-15H2,1H3,(H,25,28).

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

N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide has a molecular weight of 520.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-bromophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 4320343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).