(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

C21H22N4O3 — CID 125127237

IUPAC(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc([C@H]2Cn3nnc(C(=O)Nc4cccc(C)c4C)c3CO2)cc1
InChIInChI=1S/C21H22N4O3/c1-13-5-4-6-17(14(13)2)22-21(26)20-18-12-28-19(11-25(18)24-23-20)15-7-9-16(27-3)10-8-15/h4-10,19H,11-12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyLSLKAMHXQYRKFL-LJQANCHMSA-N
MW378.43 g/mol
LogP3.43
Rot. Bonds4

About (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide

(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 125127237) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID125127237
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc([C@H]2Cn3nnc(C(=O)Nc4cccc(C)c4C)c3CO2)cc1
InChIInChI=1S/C21H22N4O3/c1-13-5-4-6-17(14(13)2)22-21(26)20-18-12-28-19(11-25(18)24-23-20)15-7-9-16(27-3)10-8-15/h4-10,19H,11-12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyLSLKAMHXQYRKFL-LJQANCHMSA-N
XLogP3.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-N-(3-fluoro-2-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125125872
(6R)-N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128897
N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890785
N-(2,4-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890824
(6S)-N-(2-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126536
(6R)-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128122
N-(2,5-difluorophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890837
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284
N-(4-bromo-3-methylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890849
(6R)-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127659
(6S)-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127658
6-(4-methoxyphenyl)-N-(2-methylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893815

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 125127237) is (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is COc1ccc([C@H]2Cn3nnc(C(=O)Nc4cccc(C)c4C)c3CO2)cc1.
What is the InChIKey of (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is LSLKAMHXQYRKFL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-5-4-6-17(14(13)2)22-21(26)20-18-12-28-19(11-25(18)24-23-20)15-7-9-16(27-3)10-8-15/h4-10,19H,11-12H2,1-3H3,(H,22,26)/t19-/m1/s1.
What are the key properties of (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 125127237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).