4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C27H22N6O4S — CID 139373189

About 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 139373189) has the molecular formula C27H22N6O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
• PubChem CID: 139373189
• Molecular Formula: C27H22N6O4S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
• SMILES: N#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
• InChI: InChI=1S/C27H22N6O4S/c28-13-19-4-6-22(7-5-19)38-23-14-30-27(31-26(23)37-18-21-3-1-2-20(12-21)17-34)33-10-9-32(25(35)16-33)15-24-29-8-11-36-24/h1-8,11-12,14,17H,9-10,15-16,18H2
• InChIKey: XOSYFRNKNUSHAE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 125.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 139373189) is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

What is the SMILES notation for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is N#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1.

What is the InChIKey of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The InChIKey is XOSYFRNKNUSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S/c28-13-19-4-6-22(7-5-19)38-23-14-30-27(31-26(23)37-18-21-3-1-2-20(12-21)17-34)33-10-9-32(25(35)16-33)15-24-29-8-11-36-24/h1-8,11-12,14,17H,9-10,15-16,18H2.

What are the key properties of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 526.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 139373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).