4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C25H25ClN4O3 — CID 55591445

IUPAC4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C25H25ClN4O3/c1-2-15-30(16-22-28-29-25(33-22)20-5-3-4-6-21(20)26)23(31)14-9-17-7-10-18(11-8-17)24(32)27-19-12-13-19/h3-11,14,19H,2,12-13,15-16H2,1H3,(H,27,32)/b14-9+
InChIKeySLTOITWRAAUNAT-NTEUORMPSA-N
MW464.95 g/mol
LogP4.73
Rot. Bonds9

About 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 55591445) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID55591445
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESCCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C25H25ClN4O3/c1-2-15-30(16-22-28-29-25(33-22)20-5-3-4-6-21(20)26)23(31)14-9-17-7-10-18(11-8-17)24(32)27-19-12-13-19/h3-11,14,19H,2,12-13,15-16H2,1H3,(H,27,32)/b14-9+
InChIKeySLTOITWRAAUNAT-NTEUORMPSA-N
XLogP4.73
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propyl-3-thiophen-2-ylprop-2-enamide
CID 78788628
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,2-diphenyl-N-propylacetamide
CID 55361278
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-N-propylpyrazine-2-carboxamide
CID 55361279
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylsulfonyl-N-propylbenzamide
CID 55361063
4-(tert-butylsulfamoyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylbenzamide
CID 55494637
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
CID 24683808
N-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55373022
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylthiophene-2-carboxamide
CID 78788619
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(dimethylsulfamoyl)-N-propylbenzamide
CID 55361291
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(phenoxymethyl)-N-propylbenzamide
CID 24684596
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-2-phenyl-N-propyl-1,3-oxazole-4-carboxamide
CID 55361317
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(2-oxopiperidin-1-yl)-N-propylbenzamide
CID 55429486

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 55591445) is 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is SLTOITWRAAUNAT-NTEUORMPSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-2-15-30(16-22-28-29-25(33-22)20-5-3-4-6-21(20)26)23(31)14-9-17-7-10-18(11-8-17)24(32)27-19-12-13-19/h3-11,14,19H,2,12-13,15-16H2,1H3,(H,27,32)/b14-9+.
What are the key properties of 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 464.95 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55591445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).