6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

C25H17ClFN5O3S — CID 58284250

IUPAC6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)c(F)c1
InChIInChI=1S/C25H17ClFN5O3S/c1-30-22-21(15-4-7-20(19(27)10-15)34-9-8-33)18(11-28)25(32-23(22)29)36-13-17-12-35-24(31-17)14-2-5-16(26)6-3-14/h2-7,10,12,33H,8-9,13H2,(H2,29,32)
InChIKeyXAIWBBZCOIDUFH-UHFFFAOYSA-N
MW521.96 g/mol
LogP5.86
Rot. Bonds8

About 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284250) has the molecular formula C25H17ClFN5O3S and a molecular weight of 521.96 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
PubChem CID58284250
Molecular FormulaC25H17ClFN5O3S
Molecular Weight521.96 g/mol
Exact Mass521.07
IUPAC Name6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)c(F)c1
InChIInChI=1S/C25H17ClFN5O3S/c1-30-22-21(15-4-7-20(19(27)10-15)34-9-8-33)18(11-28)25(32-23(22)29)36-13-17-12-35-24(31-17)14-2-5-16(26)6-3-14/h2-7,10,12,33H,8-9,13H2,(H2,29,32)
InChIKeyXAIWBBZCOIDUFH-UHFFFAOYSA-N
XLogP5.86
TPSA122.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284250) is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)c(F)c1.
What is the InChIKey of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
The InChIKey is XAIWBBZCOIDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O3S/c1-30-22-21(15-4-7-20(19(27)10-15)34-9-8-33)18(11-28)25(32-23(22)29)36-13-17-12-35-24(31-17)14-2-5-16(26)6-3-14/h2-7,10,12,33H,8-9,13H2,(H2,29,32).
What are the key properties of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 521.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).