methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate

C23H25N5O4 — CID 50780390

IUPACmethyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCc1nc(-c2ccc(N3CCN(C(=O)Nc4ccc(C(=O)OC)cc4)CC3)cc2)no1
InChIInChI=1S/C23H25N5O4/c1-3-20-25-21(26-32-20)16-6-10-19(11-7-16)27-12-14-28(15-13-27)23(30)24-18-8-4-17(5-9-18)22(29)31-2/h4-11H,3,12-15H2,1-2H3,(H,24,30)
InChIKeyIWFWCDUQKXFNHD-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 50780390) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID50780390
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Namemethyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCc1nc(-c2ccc(N3CCN(C(=O)Nc4ccc(C(=O)OC)cc4)CC3)cc2)no1
InChIInChI=1S/C23H25N5O4/c1-3-20-25-21(26-32-20)16-6-10-19(11-7-16)27-12-14-28(15-13-27)23(30)24-18-8-4-17(5-9-18)22(29)31-2/h4-11H,3,12-15H2,1-2H3,(H,24,30)
InChIKeyIWFWCDUQKXFNHD-UHFFFAOYSA-N
XLogP3.44
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate (CID 50780390) is methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is CCc1nc(-c2ccc(N3CCN(C(=O)Nc4ccc(C(=O)OC)cc4)CC3)cc2)no1.
What is the InChIKey of methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is IWFWCDUQKXFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-3-20-25-21(26-32-20)16-6-10-19(11-7-16)27-12-14-28(15-13-27)23(30)24-18-8-4-17(5-9-18)22(29)31-2/h4-11H,3,12-15H2,1-2H3,(H,24,30).
What are the key properties of methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 50780390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).