(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine

C17H22ClN3O2S — CID 124886887

IUPAC(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine
SMILESCCO[C@@H]1C[C@H](N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)[C@H]1SC
InChIInChI=1S/C17H22ClN3O2S/c1-4-22-14-9-13(15(14)24-3)19-10(2)16-20-17(23-21-16)11-5-7-12(18)8-6-11/h5-8,10,13-15,19H,4,9H2,1-3H3/t10-,13+,14-,15-/m1/s1
InChIKeyCURUZOYOSCXUCH-AQNFWKISSA-N
MW367.90 g/mol
LogP3.95
Rot. Bonds7

About (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine

(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine (PubChem CID 124886887) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine.

Molecular Properties

Compound Name(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine
PubChem CID124886887
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine
SMILESCCO[C@@H]1C[C@H](N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)[C@H]1SC
InChIInChI=1S/C17H22ClN3O2S/c1-4-22-14-9-13(15(14)24-3)19-10(2)16-20-17(23-21-16)11-5-7-12(18)8-6-11/h5-8,10,13-15,19H,4,9H2,1-3H3/t10-,13+,14-,15-/m1/s1
InChIKeyCURUZOYOSCXUCH-AQNFWKISSA-N
XLogP3.95
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine?
The IUPAC name of (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine (CID 124886887) is (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine.
What is the SMILES notation for (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine?
The canonical SMILES for (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine is CCO[C@@H]1C[C@H](N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)[C@H]1SC.
What is the InChIKey of (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine?
The InChIKey is CURUZOYOSCXUCH-AQNFWKISSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-4-22-14-9-13(15(14)24-3)19-10(2)16-20-17(23-21-16)11-5-7-12(18)8-6-11/h5-8,10,13-15,19H,4,9H2,1-3H3/t10-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine?
(1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine has a molecular weight of 367.90 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-ethoxy-2-methylsulfanylcyclobutan-1-amine is sourced from PubChem (CID 124886887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).