4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C18H21FN2O3S — CID 91920533

IUPAC4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)N(CC1CC1)C(=O)CS2=O
InChIInChI=1S/C18H21FN2O3S/c19-15-3-1-2-14(10-15)17(23)20-8-6-18(7-9-20)21(11-13-4-5-13)16(22)12-25(18)24/h1-3,10,13H,4-9,11-12H2
InChIKeyCGTWXNOCETYICB-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.76
Rot. Bonds3

About 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91920533) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91920533
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)N(CC1CC1)C(=O)CS2=O
InChIInChI=1S/C18H21FN2O3S/c19-15-3-1-2-14(10-15)17(23)20-8-6-18(7-9-20)21(11-13-4-5-13)16(22)12-25(18)24/h1-3,10,13H,4-9,11-12H2
InChIKeyCGTWXNOCETYICB-UHFFFAOYSA-N
XLogP1.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl-methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 162660027
N-Allyl-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-benzamide
CID 6492162
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluoro-N-(4-fluorobenzyl)benzamide
CID 664975
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-fluorobenzamide
CID 665750
8-(2-Chloro-5-fluorobenzoyl)-4-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one 1,1-dioxide
CID 91911610
8-[2-(3-Fluorophenyl)acetyl]-4-methyl-1-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91920522
[4-(1,1-Dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 128716006
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)benzamide
CID 663907
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 664102
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 3148572
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorobenzyl)-3-methylbenzamide
CID 16013232
N-benzyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-fluorobenzamide
CID 16276008

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91920533) is 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(c1cccc(F)c1)N1CCC2(CC1)N(CC1CC1)C(=O)CS2=O.
What is the InChIKey of 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is CGTWXNOCETYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c19-15-3-1-2-14(10-15)17(23)20-8-6-18(7-9-20)21(11-13-4-5-13)16(22)12-25(18)24/h1-3,10,13H,4-9,11-12H2.
What are the key properties of 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 364.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-8-(3-fluorobenzoyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91920533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).