N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C22H20FN5O2S — CID 42365858

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C22H20FN5O2S/c1-14-19(20(27-30-14)16-6-4-3-5-7-16)21(29)24-12-18-25-26-22(28(18)2)31-13-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyHFNRLSFKAINNMO-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.14
Rot. Bonds7

About N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 42365858) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID42365858
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccc(F)cc2)n1C
InChIInChI=1S/C22H20FN5O2S/c1-14-19(20(27-30-14)16-6-4-3-5-7-16)21(29)24-12-18-25-26-22(28(18)2)31-13-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyHFNRLSFKAINNMO-UHFFFAOYSA-N
XLogP4.14
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
N-[2-(4-fluorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 831462
N-[(1,5-dimethylpyrrol-2-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17423337
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
3-(4-fluorophenyl)-5-methyl-N-(naphthalen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 75402959
N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 45247941
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
CID 25365928
2-methyl-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 5199950
3-(3-fluorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 50805643
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 1007997
5-methyl-3-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 134054985
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 42365858) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccc(F)cc2)n1C.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is HFNRLSFKAINNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-14-19(20(27-30-14)16-6-4-3-5-7-16)21(29)24-12-18-25-26-22(28(18)2)31-13-15-8-10-17(23)11-9-15/h3-11H,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 42365858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).