5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine

C25H38FN3O3S — CID 123375365

IUPAC5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine
SMILESCCc1ccc(F)cc1C1OCC(N2CCC3(CCN(S(=O)(=O)C4CCCC4)C3)C2)CC1N
InChIInChI=1S/C25H38FN3O3S/c1-2-18-7-8-19(26)13-22(18)24-23(27)14-20(15-32-24)28-11-9-25(16-28)10-12-29(17-25)33(30,31)21-5-3-4-6-21/h7-8,13,20-21,23-24H,2-6,9-12,14-17,27H2,1H3
InChIKeyXMXWWARUJXPTHF-UHFFFAOYSA-N
MW479.66 g/mol
LogP3.22
Rot. Bonds5

About 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine

5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine (PubChem CID 123375365) has the molecular formula C25H38FN3O3S and a molecular weight of 479.66 g/mol. Its IUPAC name is 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine
PubChem CID123375365
Molecular FormulaC25H38FN3O3S
Molecular Weight479.66 g/mol
Exact Mass479.26
IUPAC Name5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine
SMILESCCc1ccc(F)cc1C1OCC(N2CCC3(CCN(S(=O)(=O)C4CCCC4)C3)C2)CC1N
InChIInChI=1S/C25H38FN3O3S/c1-2-18-7-8-19(26)13-22(18)24-23(27)14-20(15-32-24)28-11-9-25(16-28)10-12-29(17-25)33(30,31)21-5-3-4-6-21/h7-8,13,20-21,23-24H,2-6,9-12,14-17,27H2,1H3
InChIKeyXMXWWARUJXPTHF-UHFFFAOYSA-N
XLogP3.22
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine?
The IUPAC name of 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine (CID 123375365) is 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine.
What is the SMILES notation for 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine?
The canonical SMILES for 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine is CCc1ccc(F)cc1C1OCC(N2CCC3(CCN(S(=O)(=O)C4CCCC4)C3)C2)CC1N.
What is the InChIKey of 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine?
The InChIKey is XMXWWARUJXPTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O3S/c1-2-18-7-8-19(26)13-22(18)24-23(27)14-20(15-32-24)28-11-9-25(16-28)10-12-29(17-25)33(30,31)21-5-3-4-6-21/h7-8,13,20-21,23-24H,2-6,9-12,14-17,27H2,1H3.
What are the key properties of 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine?
5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine has a molecular weight of 479.66 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)-2-(2-ethyl-5-fluorophenyl)oxan-3-amine is sourced from PubChem (CID 123375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).