cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine

C17H22FN3OS — CID 95903690

IUPACcis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine
SMILESCCS[C@H]1CC[C@@H](N(C)Cc2nnc(-c3ccc(F)cc3)o2)C1
InChIInChI=1S/C17H22FN3OS/c1-3-23-15-9-8-14(10-15)21(2)11-16-19-20-17(22-16)12-4-6-13(18)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyWRQZTGILGDQVEO-CABCVRRESA-N
MW335.45 g/mol
LogP3.98
Rot. Bonds6

About cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine

cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine (PubChem CID 95903690) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine
PubChem CID95903690
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Namecis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine
SMILESCCS[C@H]1CC[C@@H](N(C)Cc2nnc(-c3ccc(F)cc3)o2)C1
InChIInChI=1S/C17H22FN3OS/c1-3-23-15-9-8-14(10-15)21(2)11-16-19-20-17(22-16)12-4-6-13(18)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyWRQZTGILGDQVEO-CABCVRRESA-N
XLogP3.98
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine?
The IUPAC name of cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine (CID 95903690) is cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine is CCS[C@H]1CC[C@@H](N(C)Cc2nnc(-c3ccc(F)cc3)o2)C1.
What is the InChIKey of cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine?
The InChIKey is WRQZTGILGDQVEO-CABCVRRESA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-3-23-15-9-8-14(10-15)21(2)11-16-19-20-17(22-16)12-4-6-13(18)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine?
cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine has a molecular weight of 335.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-ethylsulfanyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylcyclopentan-1-amine is sourced from PubChem (CID 95903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).