N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C23H18Cl2F4N4O3S — CID 71467871

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESN#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H18Cl2F4N4O3S/c24-14-7-11(8-15(25)18(14)26)22(23(27,28)29)9-16(33-36-22)19-12-3-1-2-4-13(12)20(37-19)21(35)32-10-17(34)31-6-5-30/h7-8H,1-4,6,9-10H2,(H,31,34)(H,32,35)
InChIKeyBUSDAXXFLOZSSM-UHFFFAOYSA-N
MW577.39 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 71467871) has the molecular formula C23H18Cl2F4N4O3S and a molecular weight of 577.39 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID71467871
Molecular FormulaC23H18Cl2F4N4O3S
Molecular Weight577.39 g/mol
Exact Mass576.04
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESN#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C23H18Cl2F4N4O3S/c24-14-7-11(8-15(25)18(14)26)22(23(27,28)29)9-16(33-36-22)19-12-3-1-2-4-13(12)20(37-19)21(35)32-10-17(34)31-6-5-30/h7-8H,1-4,6,9-10H2,(H,31,34)(H,32,35)
InChIKeyBUSDAXXFLOZSSM-UHFFFAOYSA-N
XLogP5.02
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-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-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 71467871) is N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is N#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is BUSDAXXFLOZSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F4N4O3S/c24-14-7-11(8-15(25)18(14)26)22(23(27,28)29)9-16(33-36-22)19-12-3-1-2-4-13(12)20(37-19)21(35)32-10-17(34)31-6-5-30/h7-8H,1-4,6,9-10H2,(H,31,34)(H,32,35).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 577.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 71467871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).