N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide

C21H21N5O3 — CID 46885763

IUPACN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)c1
InChIInChI=1S/C21H21N5O3/c1-28-18-9-5-6-15(10-18)12-26-13-17(24-25-26)11-22-20(27)19-14-29-21(23-19)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3,(H,22,27)
InChIKeyYFDGDKYEJUDURT-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.80
Rot. Bonds7

About N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide

N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 46885763) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID46885763
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)c1
InChIInChI=1S/C21H21N5O3/c1-28-18-9-5-6-15(10-18)12-26-13-17(24-25-26)11-22-20(27)19-14-29-21(23-19)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3,(H,22,27)
InChIKeyYFDGDKYEJUDURT-UHFFFAOYSA-N
XLogP1.80
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]triazole-4-carboxamide
CID 118557468
N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885764
2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885765
2-(4-methoxyphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885819
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
(2S)-1-[(2S)-2-amino-3-[4-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165081
(2S)-N-hydroxy-4-methyl-2-[[1-[(2-phenylmethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145952863
(2S)-N-hydroxy-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]pentanamide
CID 145955648
(2S)-N-hydroxy-2-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-4-methylpentanamide
CID 145960658
(2S)-2-[[1-[(3-ethoxyphenyl)methyl]triazol-4-yl]methylcarbamoylamino]-N-hydroxy-4-methylpentanamide
CID 145960669
[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]carbamate
CID 145968009

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 46885763) is N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide is COc1cccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)c1.
What is the InChIKey of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is YFDGDKYEJUDURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-18-9-5-6-15(10-18)12-26-13-17(24-25-26)11-22-20(27)19-14-29-21(23-19)16-7-3-2-4-8-16/h2-10,13,19H,11-12,14H2,1H3,(H,22,27).
What are the key properties of N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46885763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).