2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H30N4O2S — CID 20930388

About 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 20930388) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 20930388
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C25H30N4O2S/c1-17-7-8-19-20(15-17)32-25-23(19)24(31)26-21(27-25)9-10-22(30)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,26,27,31)
• InChIKey: KPZHQOUEIZKODI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 20930388) is 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1.

What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is KPZHQOUEIZKODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-7-8-19-20(15-17)32-25-23(19)24(31)26-21(27-25)9-10-22(30)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,26,27,31).

What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 450.61 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 20930388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).