N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

C27H26FN3O5S — CID 22428170

About N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 22428170) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 22428170
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26FN3O5S/c28-20-8-5-18(6-9-20)16-31-21-11-13-37-25(21)26(33)30(27(31)34)12-3-1-2-4-24(32)29-15-19-7-10-22-23(14-19)36-17-35-22/h5-11,13-14H,1-4,12,15-17H2,(H,29,32)
• InChIKey: ZNFNDBBHODQXRE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 22428170) is N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is ZNFNDBBHODQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c28-20-8-5-18(6-9-20)16-31-21-11-13-37-25(21)26(33)30(27(31)34)12-3-1-2-4-24(32)29-15-19-7-10-22-23(14-19)36-17-35-22/h5-11,13-14H,1-4,12,15-17H2,(H,29,32).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 523.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 22428170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).