4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde

C22H24N4OS — CID 91965838

About 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde

4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde (PubChem CID 91965838) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
• PubChem CID: 91965838
• Molecular Formula: C22H24N4OS
• Molecular Weight: 392.53 g/mol
• Exact Mass: 392.17
• IUPAC Name: 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(c2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)CC1
• InChI: InChI=1S/C22H24N4OS/c27-15-25-10-12-26(13-11-25)21-20-17-8-4-5-9-18(17)28-22(20)24-19(23-21)14-16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2
• InChIKey: POLSTUUWMINMOU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde?

The IUPAC name of 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde (CID 91965838) is 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde.

What is the SMILES notation for 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde?

The canonical SMILES for 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde is O=CN1CCN(c2nc(Cc3ccccc3)nc3sc4c(c23)CCCC4)CC1.

What is the InChIKey of 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde?

The InChIKey is POLSTUUWMINMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c27-15-25-10-12-26(13-11-25)21-20-17-8-4-5-9-18(17)28-22(20)24-19(23-21)14-16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-14H2.

What are the key properties of 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde?

4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde has a molecular weight of 392.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 91965838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).