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

C21H22N4O3 — CID 91890753

IUPACN-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)N(C)Cc4ccccc4)c3CO2)cc1
InChIInChI=1S/C21H22N4O3/c1-24(12-15-6-4-3-5-7-15)21(26)20-18-14-28-19(13-25(18)23-22-20)16-8-10-17(27-2)11-9-16/h3-11,19H,12-14H2,1-2H3
InChIKeyJDYPXJBJVSQZIU-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.83
Rot. Bonds5

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

N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 91890753) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
PubChem CID91890753
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
SMILESCOc1ccc(C2Cn3nnc(C(=O)N(C)Cc4ccccc4)c3CO2)cc1
InChIInChI=1S/C21H22N4O3/c1-24(12-15-6-4-3-5-7-15)21(26)20-18-14-28-19(13-25(18)23-22-20)16-8-10-17(27-2)11-9-16/h3-11,19H,12-14H2,1-2H3
InChIKeyJDYPXJBJVSQZIU-UHFFFAOYSA-N
XLogP2.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 87053655
6-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 87053972
(6S)-6-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125126839
6-(4-methoxyphenyl)-N-(2-methylpropyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893815
(6R)-N-(4-methoxyphenyl)-6-phenyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125128122
(6R)-6-(4-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127403
(6S)-N-(cyclopropylmethyl)-6-(4-methoxyphenyl)-N-propyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125129091
(6S)-6-(4-methoxyphenyl)-N-prop-2-enyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 125127105
6-(4-methoxyphenyl)-N-(2-pyridin-4-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893836
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
6-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893778
[(6R)-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 125127323

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The IUPAC name of N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 91890753) is N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The canonical SMILES for N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is COc1ccc(C2Cn3nnc(C(=O)N(C)Cc4ccccc4)c3CO2)cc1.
What is the InChIKey of N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
The InChIKey is JDYPXJBJVSQZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24(12-15-6-4-3-5-7-15)21(26)20-18-14-28-19(13-25(18)23-22-20)16-8-10-17(27-2)11-9-16/h3-11,19H,12-14H2,1-2H3.
What are the key properties of N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide?
N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(4-methoxyphenyl)-N-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 91890753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).