methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate

C18H15N7O4 — CID 164861576

IUPACmethyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIInChI=1S/C18H15N7O4/c1-28-18(27)10-6-11(8-20-7-10)21-14(26)9-25-13-5-3-2-4-12(13)22-17(25)15-16(19)24-29-23-15/h2-8H,9H2,1H3,(H2,19,24)(H,21,26)
InChIKeyXCDZLRNSBSIUJQ-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.49
Rot. Bonds5

About methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate

methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate (PubChem CID 164861576) has the molecular formula C18H15N7O4 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate
PubChem CID164861576
Molecular FormulaC18H15N7O4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Namemethyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIInChI=1S/C18H15N7O4/c1-28-18(27)10-6-11(8-20-7-10)21-14(26)9-25-13-5-3-2-4-12(13)22-17(25)15-16(19)24-29-23-15/h2-8H,9H2,1H3,(H2,19,24)(H,21,26)
InChIKeyXCDZLRNSBSIUJQ-UHFFFAOYSA-N
XLogP1.49
TPSA151.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate (CID 164861576) is methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate is COC(=O)c1cncc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c1.
What is the InChIKey of methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate?
The InChIKey is XCDZLRNSBSIUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O4/c1-28-18(27)10-6-11(8-20-7-10)21-14(26)9-25-13-5-3-2-4-12(13)22-17(25)15-16(19)24-29-23-15/h2-8H,9H2,1H3,(H2,19,24)(H,21,26).
What are the key properties of methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate?
methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 164861576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).