N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide

C28H22Cl3N5O2S — CID 134176224

About N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide

N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide (PubChem CID 134176224) has the molecular formula C28H22Cl3N5O2S and a molecular weight of 598.94 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide
• PubChem CID: 134176224
• Molecular Formula: C28H22Cl3N5O2S
• Molecular Weight: 598.94 g/mol
• Exact Mass: 597.06
• IUPAC Name: N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide
• SMILES: CCSc1ccc2c(cnn2CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5)n4)CC3)c(Cl)c2)c1
• InChI: InChI=1S/C28H22Cl3N5O2S/c1-2-39-20-7-8-23-17(11-20)14-32-36(23)15-24(37)33-19-12-21(30)25(22(31)13-19)28(9-10-28)27-34-26(38-35-27)16-3-5-18(29)6-4-16/h3-8,11-14H,2,9-10,15H2,1H3,(H,33,37)
• InChIKey: VLKLPKQFRLHUAH-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.94
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide (CID 134176224) is N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide.

What is the SMILES notation for N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide?

The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide is CCSc1ccc2c(cnn2CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5)n4)CC3)c(Cl)c2)c1.

What is the InChIKey of N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide?

The InChIKey is VLKLPKQFRLHUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N5O2S/c1-2-39-20-7-8-23-17(11-20)14-32-36(23)15-24(37)33-19-12-21(30)25(22(31)13-19)28(9-10-28)27-34-26(38-35-27)16-3-5-18(29)6-4-16/h3-8,11-14H,2,9-10,15H2,1H3,(H,33,37).

What are the key properties of N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide?

N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide has a molecular weight of 598.94 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(5-ethylsulfanylindazol-1-yl)acetamide is sourced from PubChem (CID 134176224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).