4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one

C19H26FNOS — CID 613645

IUPAC4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C19H26FNOS/c1-4-18(2,3)14-9-11-19(12-10-14)21(17(22)13-23-19)16-7-5-15(20)6-8-16/h5-8,14H,4,9-13H2,1-3H3
InChIKeyOYEPRPPZINUZKQ-UHFFFAOYSA-N
MW335.49 g/mol
LogP5.23
Rot. Bonds3

About 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one

4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 613645) has the molecular formula C19H26FNOS and a molecular weight of 335.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID613645
Molecular FormulaC19H26FNOS
Molecular Weight335.49 g/mol
Exact Mass335.17
IUPAC Name4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C19H26FNOS/c1-4-18(2,3)14-9-11-19(12-10-14)21(17(22)13-23-19)16-7-5-15(20)6-8-16/h5-8,14H,4,9-13H2,1-3H3
InChIKeyOYEPRPPZINUZKQ-UHFFFAOYSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one (CID 613645) is 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one is CCC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is OYEPRPPZINUZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNOS/c1-4-18(2,3)14-9-11-19(12-10-14)21(17(22)13-23-19)16-7-5-15(20)6-8-16/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one?
4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 335.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 613645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).