4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile

C22H13ClFN3O2S — CID 54575403

IUPAC4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H13ClFN3O2S/c23-16-5-10-20(26-12-16)30-22-19(13-28-18-8-1-14(11-25)2-9-18)27-21(29-22)15-3-6-17(24)7-4-15/h1-10,12H,13H2
InChIKeyGTCPKIZXNQPDBE-UHFFFAOYSA-N
MW437.88 g/mol
LogP6.13
Rot. Bonds6

About 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (PubChem CID 54575403) has the molecular formula C22H13ClFN3O2S and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
PubChem CID54575403
Molecular FormulaC22H13ClFN3O2S
Molecular Weight437.88 g/mol
Exact Mass437.04
IUPAC Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H13ClFN3O2S/c23-16-5-10-20(26-12-16)30-22-19(13-28-18-8-1-14(11-25)2-9-18)27-21(29-22)15-3-6-17(24)7-4-15/h1-10,12H,13H2
InChIKeyGTCPKIZXNQPDBE-UHFFFAOYSA-N
XLogP6.13
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (CID 54575403) is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is N#Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The InChIKey is GTCPKIZXNQPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O2S/c23-16-5-10-20(26-12-16)30-22-19(13-28-18-8-1-14(11-25)2-9-18)27-21(29-22)15-3-6-17(24)7-4-15/h1-10,12H,13H2.
What are the key properties of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile has a molecular weight of 437.88 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 54575403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).