N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C16H12N4O5S — CID 5098329

IUPACN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1cccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)o2)c1
InChIInChI=1S/C16H12N4O5S/c1-24-11-4-2-3-10(9-11)15-18-19-16(25-15)17-13(21)7-5-12-6-8-14(26-12)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyVMPKOEIPDZNIGP-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.37
Rot. Bonds6

About N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 5098329) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID5098329
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC NameN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1cccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)o2)c1
InChIInChI=1S/C16H12N4O5S/c1-24-11-4-2-3-10(9-11)15-18-19-16(25-15)17-13(21)7-5-12-6-8-14(26-12)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyVMPKOEIPDZNIGP-UHFFFAOYSA-N
XLogP3.37
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)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-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 5098329) is N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is COc1cccc(-c2nnc(NC(=O)C=Cc3ccc([N+](=O)[O-])s3)o2)c1.
What is the InChIKey of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is VMPKOEIPDZNIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c1-24-11-4-2-3-10(9-11)15-18-19-16(25-15)17-13(21)7-5-12-6-8-14(26-12)20(22)23/h2-9H,1H3,(H,17,19,21).
What are the key properties of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 372.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 5098329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).