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

C16H18N4O3 — CID 125127105

IUPAC(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESC=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C16H18N4O3/c1-3-8-17-16(21)15-13-10-23-14(9-20(13)19-18-15)11-4-6-12(22-2)7-5-11/h3-7,14H,1,8-10H2,2H3,(H,17,21)/t14-/m1/s1
InChIKeyKXIMMSPQPPBDPL-CQSZACIVSA-N
MW314.35 g/mol
LogP1.47
Rot. Bonds5

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

(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 125127105) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID125127105
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESC=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C16H18N4O3/c1-3-8-17-16(21)15-13-10-23-14(9-20(13)19-18-15)11-4-6-12(22-2)7-5-11/h3-7,14H,1,8-10H2,2H3,(H,17,21)/t14-/m1/s1
InChIKeyKXIMMSPQPPBDPL-CQSZACIVSA-N
XLogP1.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-N-(2-methylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893815
6-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893778
(6R)-N-(4-bromophenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127284
(6R)-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128122
6-(4-methoxyphenyl)-N-(2-pyridin-4-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893836
(6S)-6-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126839
(6R)-6-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127403
6-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893831
6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 87053972
N-(2,4-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91890824
(6S)-N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127237
1-[4-[(6S)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]ethanone
CID 125127758

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 125127105) is (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is C=CCNC(=O)c1nnn2c1CO[C@@H](c1ccc(OC)cc1)C2.
What is the InChIKey of (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is KXIMMSPQPPBDPL-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-8-17-16(21)15-13-10-23-14(9-20(13)19-18-15)11-4-6-12(22-2)7-5-11/h3-7,14H,1,8-10H2,2H3,(H,17,21)/t14-/m1/s1.
What are the key properties of (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 125127105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).