N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

C22H16Cl3F3N4O3S — CID 71467971

About N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide

N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (PubChem CID 71467971) has the molecular formula C22H16Cl3F3N4O3S and a molecular weight of 579.82 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
• PubChem CID: 71467971
• Molecular Formula: C22H16Cl3F3N4O3S
• Molecular Weight: 579.82 g/mol
• Exact Mass: 578.00
• IUPAC Name: N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide
• SMILES: N#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
• InChI: InChI=1S/C22H16Cl3F3N4O3S/c23-13-6-10(7-14(24)17(13)25)21(22(26,27)28)8-15(32-35-21)18-11-2-1-3-12(11)19(36-18)20(34)31-9-16(33)30-5-4-29/h6-7H,1-3,5,8-9H2,(H,30,33)(H,31,34)
• InChIKey: CHUBJOHGJZTTPS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide (CID 71467971) is N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide.

What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is N#CCNC(=O)CNC(=O)c1sc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.

What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

The InChIKey is CHUBJOHGJZTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F3N4O3S/c23-13-6-10(7-14(24)17(13)25)21(22(26,27)28)8-15(32-35-21)18-11-2-1-3-12(11)19(36-18)20(34)31-9-16(33)30-5-4-29/h6-7H,1-3,5,8-9H2,(H,30,33)(H,31,34).

What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide?

N-[2-(cyanomethylamino)-2-oxoethyl]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide has a molecular weight of 579.82 g/mol, XLogP of 5.15, 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]-1-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene-3-carboxamide is sourced from PubChem (CID 71467971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).