[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

C24H15Cl2N5O4 — CID 155968661

IUPAC[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESN#Cc1ccc(-c2nnc(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)o2)cc1
InChIInChI=1S/C24H15Cl2N5O4/c25-19-9-8-18(11-20(19)26)29-24(33)28-17-3-1-2-16(10-17)23(32)34-13-21-30-31-22(35-21)15-6-4-14(12-27)5-7-15/h1-11H,13H2,(H2,28,29,33)
InChIKeyPPEKJQFZVSATNC-UHFFFAOYSA-N
MW508.32 g/mol
LogP5.92
Rot. Bonds6

About [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate

[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (PubChem CID 155968661) has the molecular formula C24H15Cl2N5O4 and a molecular weight of 508.32 g/mol. Its IUPAC name is [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Name[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
PubChem CID155968661
Molecular FormulaC24H15Cl2N5O4
Molecular Weight508.32 g/mol
Exact Mass507.05
IUPAC Name[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate
SMILESN#Cc1ccc(-c2nnc(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)o2)cc1
InChIInChI=1S/C24H15Cl2N5O4/c25-19-9-8-18(11-20(19)26)29-24(33)28-17-3-1-2-16(10-17)23(32)34-13-21-30-31-22(35-21)15-6-4-14(12-27)5-7-15/h1-11H,13H2,(H2,28,29,33)
InChIKeyPPEKJQFZVSATNC-UHFFFAOYSA-N
XLogP5.92
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 16522650
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520954
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
1-(3,4-dichlorophenyl)-3-[3-fluoro-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]urea
CID 155811601
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721
(5-cyano-2-fluorophenyl)methyl 3-acetamidobenzoate
CID 17406508

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The IUPAC name of [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate (CID 155968661) is [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate.
What is the SMILES notation for [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The canonical SMILES for [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is N#Cc1ccc(-c2nnc(COC(=O)c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)o2)cc1.
What is the InChIKey of [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
The InChIKey is PPEKJQFZVSATNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N5O4/c25-19-9-8-18(11-20(19)26)29-24(33)28-17-3-1-2-16(10-17)23(32)34-13-21-30-31-22(35-21)15-6-4-14(12-27)5-7-15/h1-11H,13H2,(H2,28,29,33).
What are the key properties of [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate?
[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate has a molecular weight of 508.32 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(3,4-dichlorophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 155968661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).