N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

C23H18FN3O2S — CID 46897735

IUPACN-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C23H18FN3O2S/c1-15-20(22(29-27-15)16-5-3-2-4-6-16)14-30-21-12-7-17(13-25-21)23(28)26-19-10-8-18(24)9-11-19/h2-13H,14H2,1H3,(H,26,28)
InChIKeyKTVNGHIDMMKXGP-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.73
Rot. Bonds6

About N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 46897735) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID46897735
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC NameN-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1
InChIInChI=1S/C23H18FN3O2S/c1-15-20(22(29-27-15)16-5-3-2-4-6-16)14-30-21-12-7-17(13-25-21)23(28)26-19-10-8-18(24)9-11-19/h2-13H,14H2,1H3,(H,26,28)
InChIKeyKTVNGHIDMMKXGP-UHFFFAOYSA-N
XLogP5.73
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (CID 46897735) is N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1noc(-c2ccccc2)c1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1.
What is the InChIKey of N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is KTVNGHIDMMKXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-15-20(22(29-27-15)16-5-3-2-4-6-16)14-30-21-12-7-17(13-25-21)23(28)26-19-10-8-18(24)9-11-19/h2-13H,14H2,1H3,(H,26,28).
What are the key properties of N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).