N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C26H20Cl2F3N3O3S — CID 71468816

IUPACN-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)cc1
InChIInChI=1S/C26H20Cl2F3N3O3S/c27-15-9-14(10-16(28)11-15)25(26(29,30)31)12-20(34-37-25)21-18-3-1-2-4-19(18)22(38-21)24(36)33-17-7-5-13(6-8-17)23(32)35/h5-11H,1-4,12H2,(H2,32,35)(H,33,36)
InChIKeyUXWGHEGEIQJAAB-UHFFFAOYSA-N
MW582.43 g/mol
LogP6.87
Rot. Bonds5

About N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 71468816) has the molecular formula C26H20Cl2F3N3O3S and a molecular weight of 582.43 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID71468816
Molecular FormulaC26H20Cl2F3N3O3S
Molecular Weight582.43 g/mol
Exact Mass581.06
IUPAC NameN-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESNC(=O)c1ccc(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)cc1
InChIInChI=1S/C26H20Cl2F3N3O3S/c27-15-9-14(10-16(28)11-15)25(26(29,30)31)12-20(34-37-25)21-18-3-1-2-4-19(18)22(38-21)24(36)33-17-7-5-13(6-8-17)23(32)35/h5-11H,1-4,12H2,(H2,32,35)(H,33,36)
InChIKeyUXWGHEGEIQJAAB-UHFFFAOYSA-N
XLogP6.87
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.43
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-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-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71468816) is N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is NC(=O)c1ccc(NC(=O)c2sc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)c3c2CCCC3)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is UXWGHEGEIQJAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O3S/c27-15-9-14(10-16(28)11-15)25(26(29,30)31)12-20(34-37-25)21-18-3-1-2-4-19(18)22(38-21)24(36)33-17-7-5-13(6-8-17)23(32)35/h5-11H,1-4,12H2,(H2,32,35)(H,33,36).
What are the key properties of N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 582.43 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71468816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).