1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

C20H19F2N3OS — CID 120850742

IUPAC1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESNC1(c2noc(C(Sc3ccc(F)cc3F)c3ccccc3)n2)CCCC1
InChIInChI=1S/C20H19F2N3OS/c21-14-8-9-16(15(22)12-14)27-17(13-6-2-1-3-7-13)18-24-19(25-26-18)20(23)10-4-5-11-20/h1-3,6-9,12,17H,4-5,10-11,23H2
InChIKeyOYRKOCJOYXXEPY-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.96
Rot. Bonds5

About 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (PubChem CID 120850742) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
PubChem CID120850742
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESNC1(c2noc(C(Sc3ccc(F)cc3F)c3ccccc3)n2)CCCC1
InChIInChI=1S/C20H19F2N3OS/c21-14-8-9-16(15(22)12-14)27-17(13-6-2-1-3-7-13)18-24-19(25-26-18)20(23)10-4-5-11-20/h1-3,6-9,12,17H,4-5,10-11,23H2
InChIKeyOYRKOCJOYXXEPY-UHFFFAOYSA-N
XLogP4.96
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The IUPAC name of 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (CID 120850742) is 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.
What is the SMILES notation for 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The canonical SMILES for 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is NC1(c2noc(C(Sc3ccc(F)cc3F)c3ccccc3)n2)CCCC1.
What is the InChIKey of 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The InChIKey is OYRKOCJOYXXEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c21-14-8-9-16(15(22)12-14)27-17(13-6-2-1-3-7-13)18-24-19(25-26-18)20(23)10-4-5-11-20/h1-3,6-9,12,17H,4-5,10-11,23H2.
What are the key properties of 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine has a molecular weight of 387.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-difluorophenyl)sulfanyl-phenylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 120850742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).