4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole

C22H14ClFN2O4S — CID 54575401

IUPAC4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COc3ccc4c(c3)OCO4)c(Sc3ccc(Cl)cn3)o2)cc1
InChIInChI=1S/C22H14ClFN2O4S/c23-14-3-8-20(25-10-14)31-22-17(26-21(30-22)13-1-4-15(24)5-2-13)11-27-16-6-7-18-19(9-16)29-12-28-18/h1-10H,11-12H2
InChIKeyHKJSPTAUXPBWSU-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.99
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole

4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole (PubChem CID 54575401) has the molecular formula C22H14ClFN2O4S and a molecular weight of 456.88 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole
PubChem CID54575401
Molecular FormulaC22H14ClFN2O4S
Molecular Weight456.88 g/mol
Exact Mass456.03
IUPAC Name4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2nc(COc3ccc4c(c3)OCO4)c(Sc3ccc(Cl)cn3)o2)cc1
InChIInChI=1S/C22H14ClFN2O4S/c23-14-3-8-20(25-10-14)31-22-17(26-21(30-22)13-1-4-15(24)5-2-13)11-27-16-6-7-18-19(9-16)29-12-28-18/h1-10H,11-12H2
InChIKeyHKJSPTAUXPBWSU-UHFFFAOYSA-N
XLogP5.99
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole (CID 54575401) is 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2nc(COc3ccc4c(c3)OCO4)c(Sc3ccc(Cl)cn3)o2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is HKJSPTAUXPBWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S/c23-14-3-8-20(25-10-14)31-22-17(26-21(30-22)13-1-4-15(24)5-2-13)11-27-16-6-7-18-19(9-16)29-12-28-18/h1-10H,11-12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole?
4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 456.88 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 54575401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).