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

C24H24FN5O3S — CID 45247941

IUPACN-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(C)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C24H24FN5O3S/c1-15(26-23(31)20-16(2)33-29-21(20)17-7-5-4-6-8-17)22-27-28-24(30(22)3)34-14-13-32-19-11-9-18(25)10-12-19/h4-12,15H,13-14H2,1-3H3,(H,26,31)
InChIKeyZLKZWAOBMAZCCK-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.58
Rot. Bonds9

About 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

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 (PubChem CID 45247941) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID45247941
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC NameN-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(C)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C24H24FN5O3S/c1-15(26-23(31)20-16(2)33-29-21(20)17-7-5-4-6-8-17)22-27-28-24(30(22)3)34-14-13-32-19-11-9-18(25)10-12-19/h4-12,15H,13-14H2,1-3H3,(H,26,31)
InChIKeyZLKZWAOBMAZCCK-UHFFFAOYSA-N
XLogP4.58
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 42371846
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
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17330097
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450
N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019597
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
3-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55797617
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795012

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(-c2ccccc2)c1C(=O)NC(C)c1nnc(SCCOc2ccc(F)cc2)n1C.
What is the InChIKey of 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?
The InChIKey is ZLKZWAOBMAZCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-15(26-23(31)20-16(2)33-29-21(20)17-7-5-4-6-8-17)22-27-28-24(30(22)3)34-14-13-32-19-11-9-18(25)10-12-19/h4-12,15H,13-14H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 481.55 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45247941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).