N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide

C32H35N5O6S — CID 46246516

About N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide (PubChem CID 46246516) has the molecular formula C32H35N5O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide
• PubChem CID: 46246516
• Molecular Formula: C32H35N5O6S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.23
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide
• SMILES: O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H35N5O6S/c38-28(33-20-23-10-11-26-27(19-23)43-22-42-26)9-5-2-6-13-36-31(40)30-25(12-18-44-30)37(32(36)41)21-29(39)35-16-14-34(15-17-35)24-7-3-1-4-8-24/h1,3-4,7-8,10-12,18-19H,2,5-6,9,13-17,20-22H2,(H,33,38)
• InChIKey: YYBJWXPDKBNDEK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide (CID 46246516) is N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide is O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide?

The InChIKey is YYBJWXPDKBNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S/c38-28(33-20-23-10-11-26-27(19-23)43-22-42-26)9-5-2-6-13-36-31(40)30-25(12-18-44-30)37(32(36)41)21-29(39)35-16-14-34(15-17-35)24-7-3-1-4-8-24/h1,3-4,7-8,10-12,18-19H,2,5-6,9,13-17,20-22H2,(H,33,38).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide has a molecular weight of 617.73 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-3-yl]hexanamide is sourced from PubChem (CID 46246516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).