2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C25H26N4O3S — CID 2991774

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 2991774) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 2991774
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
• SMILES: Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CC(c1cccs1)C2
• InChI: InChI=1S/C25H26N4O3S/c1-16-24-19(12-18(13-20(24)30)23-3-2-10-33-23)27-25(26-16)29-8-6-28(7-9-29)14-17-4-5-21-22(11-17)32-15-31-21/h2-5,10-11,18H,6-9,12-15H2,1H3
• InChIKey: IWVSKRTUBMHEDQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 2991774) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CC(c1cccs1)C2.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is IWVSKRTUBMHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16-24-19(12-18(13-20(24)30)23-3-2-10-33-23)27-25(26-16)29-8-6-28(7-9-29)14-17-4-5-21-22(11-17)32-15-31-21/h2-5,10-11,18H,6-9,12-15H2,1H3.

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 462.58 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 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]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 2991774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).