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

C25H20Cl3N3O3S2 — CID 134179907

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

N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide (PubChem CID 134179907) has the molecular formula C25H20Cl3N3O3S2 and a molecular weight of 580.95 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
• PubChem CID: 134179907
• Molecular Formula: C25H20Cl3N3O3S2
• Molecular Weight: 580.95 g/mol
• Exact Mass: 579.00
• IUPAC Name: N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide
• SMILES: CCS(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)s5)n4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C25H20Cl3N3O3S2/c1-2-36(33)16-5-3-14(4-6-16)11-21(32)29-15-12-17(26)22(18(27)13-15)25(9-10-25)24-30-23(34-31-24)19-7-8-20(28)35-19/h3-8,12-13H,2,9-11H2,1H3,(H,29,32)
• InChIKey: KLRMCOAQFVILTP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 85.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide (CID 134179907) is N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide.

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

The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide is CCS(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)s5)n4)CC3)c(Cl)c2)cc1.

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

The InChIKey is KLRMCOAQFVILTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O3S2/c1-2-36(33)16-5-3-14(4-6-16)11-21(32)29-15-12-17(26)22(18(27)13-15)25(9-10-25)24-30-23(34-31-24)19-7-8-20(28)35-19/h3-8,12-13H,2,9-11H2,1H3,(H,29,32).

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

N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide has a molecular weight of 580.95 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-[5-(5-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfinylphenyl)acetamide is sourced from PubChem (CID 134179907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).