methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate

C26H25N5O4 — CID 123621334

IUPACmethyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate
SMILESCCNC(=O)Nc1cc(-c2nnc(-c3ccccc3)o2)c(-c2ccc(CC)c(C(=O)OC)c2)cn1
InChIInChI=1S/C26H25N5O4/c1-4-16-11-12-18(13-19(16)25(32)34-3)21-15-28-22(29-26(33)27-5-2)14-20(21)24-31-30-23(35-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H2,27,28,29,33)
InChIKeyMTVPXORZROJING-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.96
Rot. Bonds7

About methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate

methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate (PubChem CID 123621334) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate
PubChem CID123621334
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Namemethyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate
SMILESCCNC(=O)Nc1cc(-c2nnc(-c3ccccc3)o2)c(-c2ccc(CC)c(C(=O)OC)c2)cn1
InChIInChI=1S/C26H25N5O4/c1-4-16-11-12-18(13-19(16)25(32)34-3)21-15-28-22(29-26(33)27-5-2)14-20(21)24-31-30-23(35-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H2,27,28,29,33)
InChIKeyMTVPXORZROJING-UHFFFAOYSA-N
XLogP4.96
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate?
The IUPAC name of methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate (CID 123621334) is methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate?
The canonical SMILES for methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate is CCNC(=O)Nc1cc(-c2nnc(-c3ccccc3)o2)c(-c2ccc(CC)c(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate?
The InChIKey is MTVPXORZROJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-4-16-11-12-18(13-19(16)25(32)34-3)21-15-28-22(29-26(33)27-5-2)14-20(21)24-31-30-23(35-24)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H2,27,28,29,33).
What are the key properties of methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate?
methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate has a molecular weight of 471.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[6-(ethylcarbamoylamino)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]benzoate is sourced from PubChem (CID 123621334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).