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

C27H22N6O4S — CID 139373189

IUPAC4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=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
InChIKeyXOSYFRNKNUSHAE-UHFFFAOYSA-N
MW526.58 g/mol
LogP3.73
Rot. Bonds9

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 Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID139373189
Molecular FormulaC27H22N6O4S
Molecular Weight526.58 g/mol
Exact Mass526.14
IUPAC Name4-[4-[(3-formylphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)-3-oxopiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cnc(N3CCN(Cc4ncco4)C(=O)C3)nc2OCc2cccc(C=O)c2)cc1
InChIInChI=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
InChIKeyXOSYFRNKNUSHAE-UHFFFAOYSA-N
XLogP3.73
TPSA125.45 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).