[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

C10H9F2N3OS — CID 102629854

IUPAC[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(F)cc(F)c2)o1
InChIInChI=1S/C10H9F2N3OS/c11-7-1-6(2-8(12)3-7)5-17-10-15-14-9(4-13)16-10/h1-3H,4-5,13H2
InChIKeyVRBVNKQVDOJMSU-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.10
Rot. Bonds4

About [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine

[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102629854) has the molecular formula C10H9F2N3OS and a molecular weight of 257.26 g/mol. Its IUPAC name is [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102629854
Molecular FormulaC10H9F2N3OS
Molecular Weight257.26 g/mol
Exact Mass257.04
IUPAC Name[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SCc2cc(F)cc(F)c2)o1
InChIInChI=1S/C10H9F2N3OS/c11-7-1-6(2-8(12)3-7)5-17-10-15-14-9(4-13)16-10/h1-3H,4-5,13H2
InChIKeyVRBVNKQVDOJMSU-UHFFFAOYSA-N
XLogP2.10
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3,4-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629781
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170759
[5-(quinolin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630181
[5-(1,2,4-oxadiazol-5-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630195
[3-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 79706597
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630102
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629829
2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502466
4-fluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502338
[5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102629966

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine (CID 102629854) is [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SCc2cc(F)cc(F)c2)o1.
What is the InChIKey of [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is VRBVNKQVDOJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3OS/c11-7-1-6(2-8(12)3-7)5-17-10-15-14-9(4-13)16-10/h1-3H,4-5,13H2.
What are the key properties of [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine?
[5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 257.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-difluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102629854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).