N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C21H18ClN3O2S — CID 91555589

IUPACN-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1ccccc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1
InChIInChI=1S/C21H18ClN3O2S/c22-20-10-9-19(28-20)21(26)24-12-15-11-18(25-27-15)14-7-5-13(6-8-14)16-3-1-2-4-17(16)23/h1-11,15,25H,12,23H2,(H,24,26)
InChIKeyJFGQIDBWBQUCIC-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.32
Rot. Bonds5

About N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91555589) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID91555589
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC NameN-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1ccccc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1
InChIInChI=1S/C21H18ClN3O2S/c22-20-10-9-19(28-20)21(26)24-12-15-11-18(25-27-15)14-7-5-13(6-8-14)16-3-1-2-4-17(16)23/h1-11,15,25H,12,23H2,(H,24,26)
InChIKeyJFGQIDBWBQUCIC-UHFFFAOYSA-N
XLogP4.32
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide 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-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 91555589) is N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is Nc1ccccc1-c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)cc1.
What is the InChIKey of N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is JFGQIDBWBQUCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-20-10-9-19(28-20)21(26)24-12-15-11-18(25-27-15)14-7-5-13(6-8-14)16-3-1-2-4-17(16)23/h1-11,15,25H,12,23H2,(H,24,26).
What are the key properties of N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 411.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2-aminophenyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91555589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).