methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

C25H20N6O5 — CID 127028483

IUPACmethyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1
InChIInChI=1S/C25H20N6O5/c1-35-24(34)15-5-4-6-16(11-15)27-23(33)19-12-18(9-10-21(19)32)31-14-17(29-30-31)13-26-25-28-20-7-2-3-8-22(20)36-25/h2-12,14,32H,13H2,1H3,(H,26,28)(H,27,33)
InChIKeyUMDDFJFWGDLOPJ-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.77
Rot. Bonds7

About methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate

methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (PubChem CID 127028483) has the molecular formula C25H20N6O5 and a molecular weight of 484.47 g/mol. Its IUPAC name is methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
PubChem CID127028483
Molecular FormulaC25H20N6O5
Molecular Weight484.47 g/mol
Exact Mass484.15
IUPAC Namemethyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1
InChIInChI=1S/C25H20N6O5/c1-35-24(34)15-5-4-6-16(11-15)27-23(33)19-12-18(9-10-21(19)32)31-14-17(29-30-31)13-26-25-28-20-7-2-3-8-22(20)36-25/h2-12,14,32H,13H2,1H3,(H,26,28)(H,27,33)
InChIKeyUMDDFJFWGDLOPJ-UHFFFAOYSA-N
XLogP3.77
TPSA144.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate (CID 127028483) is methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4nc5ccccc5o4)nn3)ccc2O)c1.
What is the InChIKey of methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
The InChIKey is UMDDFJFWGDLOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O5/c1-35-24(34)15-5-4-6-16(11-15)27-23(33)19-12-18(9-10-21(19)32)31-14-17(29-30-31)13-26-25-28-20-7-2-3-8-22(20)36-25/h2-12,14,32H,13H2,1H3,(H,26,28)(H,27,33).
What are the key properties of methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate?
methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate has a molecular weight of 484.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[4-[(1,3-benzoxazol-2-ylamino)methyl]triazol-1-yl]-2-hydroxybenzoyl]amino]benzoate is sourced from PubChem (CID 127028483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).