methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

C21H18N6O5 — CID 127032079

IUPACmethyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncco4)nn3)ccc2O)c1
InChIInChI=1S/C21H18N6O5/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29)
InChIKeyUWGRVPMNGXRTBV-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.61
Rot. Bonds7

About methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate

methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (PubChem CID 127032079) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
PubChem CID127032079
Molecular FormulaC21H18N6O5
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Namemethyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncco4)nn3)ccc2O)c1
InChIInChI=1S/C21H18N6O5/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29)
InChIKeyUWGRVPMNGXRTBV-UHFFFAOYSA-N
XLogP2.61
TPSA144.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[5-[4-(anilinomethyl)triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
CID 127029997
methyl 3-[[4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]benzoyl]amino]benzoate
CID 155526327
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
ethyl 3-[(5-chloro-2-hydroxybenzoyl)amino]benzoate
CID 71508678
methyl 3-[[5-(furan-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109279589
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate (CID 127032079) is methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncco4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is UWGRVPMNGXRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-31-20(30)13-3-2-4-14(9-13)24-19(29)17-10-16(5-6-18(17)28)27-12-15(25-26-27)11-23-21-22-7-8-32-21/h2-10,12,28H,11H2,1H3,(H,22,23)(H,24,29).
What are the key properties of methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate?
methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 434.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-hydroxy-5-[4-[(1,3-oxazol-2-ylamino)methyl]triazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 127032079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).