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

C27H26N6O4S — CID 130337099

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

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide (PubChem CID 130337099) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide
• PubChem CID: 130337099
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide
• SMILES: NC(=O)c1ccc(Sc2cnc(N3CCN(Cc4ncco4)CC3)nc2OCc2cccc(C=O)c2)cc1
• InChI: InChI=1S/C27H26N6O4S/c28-25(35)21-4-6-22(7-5-21)38-23-15-30-27(31-26(23)37-18-20-3-1-2-19(14-20)17-34)33-11-9-32(10-12-33)16-24-29-8-13-36-24/h1-8,13-15,17H,9-12,16,18H2,(H2,28,35)
• InChIKey: UOOQQQASWQGZHC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 127.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide?

The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide (CID 130337099) is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide.

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

The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide is NC(=O)c1ccc(Sc2cnc(N3CCN(Cc4ncco4)CC3)nc2OCc2cccc(C=O)c2)cc1.

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

The InChIKey is UOOQQQASWQGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4S/c28-25(35)21-4-6-22(7-5-21)38-23-15-30-27(31-26(23)37-18-20-3-1-2-19(14-20)17-34)33-11-9-32(10-12-33)16-24-29-8-13-36-24/h1-8,13-15,17H,9-12,16,18H2,(H2,28,35).

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

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 530.61 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 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)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 130337099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).