6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C20H19FN4O2S — CID 87053961

IUPAC6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C20H19FN4O2S/c1-28-16-8-2-13(3-9-16)10-22-20(26)19-17-12-27-18(11-25(17)24-23-19)14-4-6-15(21)7-5-14/h2-9,18H,10-12H2,1H3,(H,22,26)
InChIKeyUWEHXRZTDSQVOI-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.34
Rot. Bonds5

About 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 87053961) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID87053961
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCSc1ccc(CNC(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C20H19FN4O2S/c1-28-16-8-2-13(3-9-16)10-22-20(26)19-17-12-27-18(11-25(17)24-23-19)14-4-6-15(21)7-5-14/h2-9,18H,10-12H2,1H3,(H,22,26)
InChIKeyUWEHXRZTDSQVOI-UHFFFAOYSA-N
XLogP3.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893712
(6R)-6-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128423
(6S)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127746
(6R)-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127745
(6R)-N-(4-ethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127765
(6S)-6-(4-fluorophenyl)-N-[(2-methylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126247
N-[(2,4-difluorophenyl)methyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890896
6-(4-methylphenyl)-N-(4-methylsulfanylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 87053939
(6R)-N,6-bis(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127408
6-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893751
(6R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127272
(6S)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxylic acid
CID 125127044

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 87053961) is 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is CSc1ccc(CNC(=O)c2nnn3c2COC(c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is UWEHXRZTDSQVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-28-16-8-2-13(3-9-16)10-22-20(26)19-17-12-27-18(11-25(17)24-23-19)14-4-6-15(21)7-5-14/h2-9,18H,10-12H2,1H3,(H,22,26).
What are the key properties of 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 87053961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).