3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C30H31N5O4S — CID 42830374

About 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 42830374) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 42830374
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)n1
• InChI: InChI=1S/C30H31N5O4S/c1-21-14-28(35-11-9-34(10-12-35)18-22-7-8-26-27(16-22)39-20-38-26)33-30(32-21)40-19-23-4-2-5-24(15-23)29(36)31-17-25-6-3-13-37-25/h2-8,13-16H,9-12,17-20H2,1H3,(H,31,36)
• InChIKey: PUFGWBXIPSQBPE-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 42830374) is 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is Cc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(SCc2cccc(C(=O)NCc3ccco3)c2)n1.

What is the InChIKey of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?

The InChIKey is PUFGWBXIPSQBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-21-14-28(35-11-9-34(10-12-35)18-22-7-8-26-27(16-22)39-20-38-26)33-30(32-21)40-19-23-4-2-5-24(15-23)29(36)31-17-25-6-3-13-37-25/h2-8,13-16H,9-12,17-20H2,1H3,(H,31,36).

What are the key properties of 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 557.68 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 42830374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).