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

C27H22Cl2FN3O2S — CID 146433984

IUPACN-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H22Cl2FN3O2S/c1-2-36-20-9-3-16(4-10-20)13-23(34)31-19-14-21(28)24(22(29)15-19)27(11-12-27)26-32-25(35-33-26)17-5-7-18(30)8-6-17/h3-10,14-15H,2,11-13H2,1H3,(H,31,34)
InChIKeyBKSBCWHKOKUYBT-UHFFFAOYSA-N
MW542.46 g/mol
LogP7.56
Rot. Bonds8

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

N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 146433984) has the molecular formula C27H22Cl2FN3O2S and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID146433984
Molecular FormulaC27H22Cl2FN3O2S
Molecular Weight542.46 g/mol
Exact Mass541.08
IUPAC NameN-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H22Cl2FN3O2S/c1-2-36-20-9-3-16(4-10-20)13-23(34)31-19-14-21(28)24(22(29)15-19)27(11-12-27)26-32-25(35-33-26)17-5-7-18(30)8-6-17/h3-10,14-15H,2,11-13H2,1H3,(H,31,34)
InChIKeyBKSBCWHKOKUYBT-UHFFFAOYSA-N
XLogP7.56
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 146433984) is N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is BKSBCWHKOKUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN3O2S/c1-2-36-20-9-3-16(4-10-20)13-23(34)31-19-14-21(28)24(22(29)15-19)27(11-12-27)26-32-25(35-33-26)17-5-7-18(30)8-6-17/h3-10,14-15H,2,11-13H2,1H3,(H,31,34).
What are the key properties of N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 542.46 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 146433984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).