3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C15H18FN3OS — CID 66051480

IUPAC3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(CSc3ccccc3F)no2)C1
InChIInChI=1S/C15H18FN3OS/c16-12-6-1-2-7-13(12)21-9-14-18-15(20-19-14)10-4-3-5-11(17)8-10/h1-2,6-7,10-11H,3-5,8-9,17H2
InChIKeyVXPRBKJKJNFWKR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.49
Rot. Bonds4

About 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 66051480) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID66051480
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(CSc3ccccc3F)no2)C1
InChIInChI=1S/C15H18FN3OS/c16-12-6-1-2-7-13(12)21-9-14-18-15(20-19-14)10-4-3-5-11(17)8-10/h1-2,6-7,10-11H,3-5,8-9,17H2
InChIKeyVXPRBKJKJNFWKR-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 66051480) is 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCC(c2nc(CSc3ccccc3F)no2)C1.
What is the InChIKey of 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is VXPRBKJKJNFWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c16-12-6-1-2-7-13(12)21-9-14-18-15(20-19-14)10-4-3-5-11(17)8-10/h1-2,6-7,10-11H,3-5,8-9,17H2.
What are the key properties of 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 307.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 66051480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).