3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H25N5O2S — CID 55451054

About 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 55451054) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 55451054
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C22H25N5O2S/c28-19(26-13-11-25(12-14-26)18-7-3-4-9-23-18)8-10-27-15-24-21-20(22(27)29)16-5-1-2-6-17(16)30-21/h3-4,7,9,15H,1-2,5-6,8,10-14H2
• InChIKey: QKFUKSMBMJRAIO-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 55451054) is 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is QKFUKSMBMJRAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c28-19(26-13-11-25(12-14-26)18-7-3-4-9-23-18)8-10-27-15-24-21-20(22(27)29)16-5-1-2-6-17(16)30-21/h3-4,7,9,15H,1-2,5-6,8,10-14H2.

What are the key properties of 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.54 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55451054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).