N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

C22H16ClN3O2S — CID 3166885

IUPACN-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1
InChIInChI=1S/C22H16ClN3O2S/c23-18-12-6-4-10-16(18)14-29-22-26-25-21(28-22)17-11-5-7-13-19(17)24-20(27)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27)
InChIKeyMBJUKGRGIIVMRL-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.93
Rot. Bonds6

About N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide

N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (PubChem CID 3166885) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
PubChem CID3166885
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC NameN-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1
InChIInChI=1S/C22H16ClN3O2S/c23-18-12-6-4-10-16(18)14-29-22-26-25-21(28-22)17-11-5-7-13-19(17)24-20(27)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27)
InChIKeyMBJUKGRGIIVMRL-UHFFFAOYSA-N
XLogP5.93
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The IUPAC name of N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide (CID 3166885) is N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The canonical SMILES for N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1.
What is the InChIKey of N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
The InChIKey is MBJUKGRGIIVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c23-18-12-6-4-10-16(18)14-29-22-26-25-21(28-22)17-11-5-7-13-19(17)24-20(27)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27).
What are the key properties of N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide?
N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide has a molecular weight of 421.91 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 3166885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).