4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C20H18ClFN2O2S — CID 71954772

IUPAC4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1ccccc1F)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFN2O2S/c21-14-5-7-15(8-6-14)24-18(25)13-27-20(24)9-11-23(12-10-20)19(26)16-3-1-2-4-17(16)22/h1-8H,9-13H2
InChIKeyUUOBRSVYOQANIA-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.19
Rot. Bonds2

About 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 71954772) has the molecular formula C20H18ClFN2O2S and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID71954772
Molecular FormulaC20H18ClFN2O2S
Molecular Weight404.89 g/mol
Exact Mass404.08
IUPAC Name4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1ccccc1F)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClFN2O2S/c21-14-5-7-15(8-6-14)24-18(25)13-27-20(24)9-11-23(12-10-20)19(26)16-3-1-2-4-17(16)22/h1-8H,9-13H2
InChIKeyUUOBRSVYOQANIA-UHFFFAOYSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 71954772) is 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(c1ccccc1F)N1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UUOBRSVYOQANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S/c21-14-5-7-15(8-6-14)24-18(25)13-27-20(24)9-11-23(12-10-20)19(26)16-3-1-2-4-17(16)22/h1-8H,9-13H2.
What are the key properties of 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 404.89 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-8-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 71954772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).