N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

C20H21N5O4S2 — CID 55882022

IUPACN-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2nnc(-c3ccsc3)o2)c1
InChIInChI=1S/C20H21N5O4S2/c1-25-10-3-6-17(25)24-31(27,28)16-5-2-4-15(12-16)21-18(26)7-8-19-22-23-20(29-19)14-9-11-30-13-14/h2,4-5,9,11-13H,3,6-8,10H2,1H3,(H,21,26)/b24-17+
InChIKeyAUUVBRPZHFGVFI-JJIBRWJFSA-N
MW459.55 g/mol
LogP3.18
Rot. Bonds7

About N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide

N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (PubChem CID 55882022) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
PubChem CID55882022
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
SMILESCN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2nnc(-c3ccsc3)o2)c1
InChIInChI=1S/C20H21N5O4S2/c1-25-10-3-6-17(25)24-31(27,28)16-5-2-4-15(12-16)21-18(26)7-8-19-22-23-20(29-19)14-9-11-30-13-14/h2,4-5,9,11-13H,3,6-8,10H2,1H3,(H,21,26)/b24-17+
InChIKeyAUUVBRPZHFGVFI-JJIBRWJFSA-N
XLogP3.18
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide 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-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The IUPAC name of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide (CID 55882022) is N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide.
What is the SMILES notation for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The canonical SMILES for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CCc2nnc(-c3ccsc3)o2)c1.
What is the InChIKey of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
The InChIKey is AUUVBRPZHFGVFI-JJIBRWJFSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-25-10-3-6-17(25)24-31(27,28)16-5-2-4-15(12-16)21-18(26)7-8-19-22-23-20(29-19)14-9-11-30-13-14/h2,4-5,9,11-13H,3,6-8,10H2,1H3,(H,21,26)/b24-17+.
What are the key properties of N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide?
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide has a molecular weight of 459.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide is sourced from PubChem (CID 55882022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).