N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C20H18N4O4S — CID 74908813

IUPACN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H18N4O4S/c1-2-29-17-10-5-15(6-11-17)13-19-22-23-20(28-19)21-18(25)12-7-14-3-8-16(9-4-14)24(26)27/h3-12H,2,13H2,1H3,(H,21,23,25)
InChIKeyAAIBZAYZWGTBBJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.33
Rot. Bonds8

About N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74908813) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID74908813
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C20H18N4O4S/c1-2-29-17-10-5-15(6-11-17)13-19-22-23-20(28-19)21-18(25)12-7-14-3-8-16(9-4-14)24(26)27/h3-12H,2,13H2,1H3,(H,21,23,25)
InChIKeyAAIBZAYZWGTBBJ-UHFFFAOYSA-N
XLogP4.33
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 74908813) is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is CCSc1ccc(Cc2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is AAIBZAYZWGTBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-29-17-10-5-15(6-11-17)13-19-22-23-20(28-19)21-18(25)12-7-14-3-8-16(9-4-14)24(26)27/h3-12H,2,13H2,1H3,(H,21,23,25).
What are the key properties of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 410.46 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74908813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).