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

C27H24N6O3S — CID 130337118

IUPAC4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)CC3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H24N6O3S/c28-15-20-4-6-23(7-5-20)37-24-16-30-27(31-26(24)36-19-22-3-1-2-21(14-22)18-34)33-11-9-32(10-12-33)17-25-29-8-13-35-25/h1-8,13-14,16,18H,9-12,17,19H2
InChIKeyCDMVHMDUNQVPAR-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.20
Rot. Bonds9

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

4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 130337118) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID130337118
Molecular FormulaC27H24N6O3S
Molecular Weight512.60 g/mol
Exact Mass512.16
IUPAC Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)CC3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=1S/C27H24N6O3S/c28-15-20-4-6-23(7-5-20)37-24-16-30-27(31-26(24)36-19-22-3-1-2-21(14-22)18-34)33-11-9-32(10-12-33)17-25-29-8-13-35-25/h1-8,13-14,16,18H,9-12,17,19H2
InChIKeyCDMVHMDUNQVPAR-UHFFFAOYSA-N
XLogP4.20
TPSA108.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 130337118) is 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is N#Cc1ccc(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]sulfanylbenzonitrile?
The InChIKey is CDMVHMDUNQVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S/c28-15-20-4-6-23(7-5-20)37-24-16-30-27(31-26(24)36-19-22-3-1-2-21(14-22)18-34)33-11-9-32(10-12-33)17-25-29-8-13-35-25/h1-8,13-14,16,18H,9-12,17,19H2.
What are the key properties of 4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 512.60 g/mol, XLogP of 4.20, 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)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 130337118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).