4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide

C24H23FN2O2S — CID 60582658

IUPAC4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C24H23FN2O2S/c25-20-5-3-19(4-6-20)24(11-14-29-15-12-24)23(28)27-21-7-9-22(10-8-21)30-17-18-2-1-13-26-16-18/h1-10,13,16H,11-12,14-15,17H2,(H,27,28)
InChIKeyPHXAXHGLSUDCND-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.20
Rot. Bonds6

About 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide

4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide (PubChem CID 60582658) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide
PubChem CID60582658
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Name4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(SCc2cccnc2)cc1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C24H23FN2O2S/c25-20-5-3-19(4-6-20)24(11-14-29-15-12-24)23(28)27-21-7-9-22(10-8-21)30-17-18-2-1-13-26-16-18/h1-10,13,16H,11-12,14-15,17H2,(H,27,28)
InChIKeyPHXAXHGLSUDCND-UHFFFAOYSA-N
XLogP5.20
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide (CID 60582658) is 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide is O=C(Nc1ccc(SCc2cccnc2)cc1)C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide?
The InChIKey is PHXAXHGLSUDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c25-20-5-3-19(4-6-20)24(11-14-29-15-12-24)23(28)27-21-7-9-22(10-8-21)30-17-18-2-1-13-26-16-18/h1-10,13,16H,11-12,14-15,17H2,(H,27,28).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide?
4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 60582658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).