N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

C13H13F2N3OS — CID 84586997

IUPACN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1
InChIInChI=1S/C13H13F2N3OS/c14-13(15)20-10-5-3-9(4-6-10)16-7-11-17-18-12(19-11)8-1-2-8/h3-6,8,13,16H,1-2,7H2
InChIKeyAEKDEQZTHBRANN-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.87
Rot. Bonds6

About N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (PubChem CID 84586997) has the molecular formula C13H13F2N3OS and a molecular weight of 297.33 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
PubChem CID84586997
Molecular FormulaC13H13F2N3OS
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFC(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1
InChIInChI=1S/C13H13F2N3OS/c14-13(15)20-10-5-3-9(4-6-10)16-7-11-17-18-12(19-11)8-1-2-8/h3-6,8,13,16H,1-2,7H2
InChIKeyAEKDEQZTHBRANN-UHFFFAOYSA-N
XLogP3.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline (CID 84586997) is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline is FC(F)Sc1ccc(NCc2nnc(C3CC3)o2)cc1.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
The InChIKey is AEKDEQZTHBRANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS/c14-13(15)20-10-5-3-9(4-6-10)16-7-11-17-18-12(19-11)8-1-2-8/h3-6,8,13,16H,1-2,7H2.
What are the key properties of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline?
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline has a molecular weight of 297.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 84586997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).