8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one

C24H28FN5OS — CID 130201135

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cc(-c3cccs3)nn1C)C(=O)N2
InChIInChI=1S/C24H28FN5OS/c1-28(2)24(17-6-4-7-18(25)14-17)11-9-23(10-12-24)16-30(22(31)26-23)21-15-19(27-29(21)3)20-8-5-13-32-20/h4-8,13-15H,9-12,16H2,1-3H3,(H,26,31)
InChIKeyXHLSJJKRKBQGSV-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.59
Rot. Bonds4

About 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201135) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201135
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cc(-c3cccs3)nn1C)C(=O)N2
InChIInChI=1S/C24H28FN5OS/c1-28(2)24(17-6-4-7-18(25)14-17)11-9-23(10-12-24)16-30(22(31)26-23)21-15-19(27-29(21)3)20-8-5-13-32-20/h4-8,13-15H,9-12,16H2,1-3H3,(H,26,31)
InChIKeyXHLSJJKRKBQGSV-UHFFFAOYSA-N
XLogP4.59
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one (CID 130201135) is 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cc(-c3cccs3)nn1C)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is XHLSJJKRKBQGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-28(2)24(17-6-4-7-18(25)14-17)11-9-23(10-12-24)16-30(22(31)26-23)21-15-19(27-29(21)3)20-8-5-13-32-20/h4-8,13-15H,9-12,16H2,1-3H3,(H,26,31).
What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 453.59 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-fluorophenyl)-3-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).