5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide

C19H16FN5O3S — CID 59481294

IUPAC5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1
InChIInChI=1S/C19H16FN5O3S/c1-12-8-16(29-17(12)18(26)22-9-15-21-6-7-28-15)24-11-23-25(19(24)27)10-13-2-4-14(20)5-3-13/h2-8,11H,9-10H2,1H3,(H,22,26)
InChIKeyNJPDVONWFREONL-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.51
Rot. Bonds6

About 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide

5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 59481294) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
PubChem CID59481294
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
SMILESCc1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1
InChIInChI=1S/C19H16FN5O3S/c1-12-8-16(29-17(12)18(26)22-9-15-21-6-7-28-15)24-11-23-25(19(24)27)10-13-2-4-14(20)5-3-13/h2-8,11H,9-10H2,1H3,(H,22,26)
InChIKeyNJPDVONWFREONL-UHFFFAOYSA-N
XLogP2.51
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481251
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 59481233
5-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481182
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051049
2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 58247841
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-methylthiophene-2-carboxamide
CID 59481266
5-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-methyl-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 59481210
N-(1,3-benzothiazol-2-ylmethyl)-5-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-3-methylthiophene-2-carboxamide
CID 59481214
2-[1-[[4-(fluoromethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 70961351
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
CID 69095648
3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 174663253

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide (CID 59481294) is 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide is Cc1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1.
What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is NJPDVONWFREONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-12-8-16(29-17(12)18(26)22-9-15-21-6-7-28-15)24-11-23-25(19(24)27)10-13-2-4-14(20)5-3-13/h2-8,11H,9-10H2,1H3,(H,22,26).
What are the key properties of 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide?
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59481294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).