N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide

C27H30Cl2N4O3S — CID 134176546

About N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide

N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide (PubChem CID 134176546) has the molecular formula C27H30Cl2N4O3S and a molecular weight of 561.54 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide
• PubChem CID: 134176546
• Molecular Formula: C27H30Cl2N4O3S
• Molecular Weight: 561.54 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide
• SMILES: CCSc1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(C(C)C)n4)CC3)c(Cl)c2)C2COC2)cc1
• InChI: InChI=1S/C27H30Cl2N4O3S/c1-4-37-20-7-5-18(6-8-20)33(19-14-35-15-19)13-23(34)30-17-11-21(28)24(22(29)12-17)27(9-10-27)26-31-25(16(2)3)36-32-26/h5-8,11-12,16,19H,4,9-10,13-15H2,1-3H3,(H,30,34)
• InChIKey: SKPGVGWBBTZIFJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	6.54
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-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide (CID 134176546) is N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide.

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

The canonical SMILES for N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide is CCSc1ccc(N(CC(=O)Nc2cc(Cl)c(C3(c4noc(C(C)C)n4)CC3)c(Cl)c2)C2COC2)cc1.

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

The InChIKey is SKPGVGWBBTZIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3S/c1-4-37-20-7-5-18(6-8-20)33(19-14-35-15-19)13-23(34)30-17-11-21(28)24(22(29)12-17)27(9-10-27)26-31-25(16(2)3)36-32-26/h5-8,11-12,16,19H,4,9-10,13-15H2,1-3H3,(H,30,34).

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

N-[3,5-dichloro-4-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide has a molecular weight of 561.54 g/mol, XLogP of 6.54, 10 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-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopropyl]phenyl]-2-[4-ethylsulfanyl-N-(oxetan-3-yl)anilino]acetamide is sourced from PubChem (CID 134176546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).