8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C22H23F3N4O3S — CID 127045942

IUPAC8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C22H23F3N4O3S/c1-28-18-3-2-14(10-15(18)13-33(28,31)32)16-11-26-12-17(22(23,24)25)19(16)29-8-5-21(6-9-29)4-7-27-20(21)30/h2-3,10-12H,4-9,13H2,1H3,(H,27,30)
InChIKeyRDVHTWWUICGUOA-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.15
Rot. Bonds2

About 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 127045942) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID127045942
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C22H23F3N4O3S/c1-28-18-3-2-14(10-15(18)13-33(28,31)32)16-11-26-12-17(22(23,24)25)19(16)29-8-5-21(6-9-29)4-7-27-20(21)30/h2-3,10-12H,4-9,13H2,1H3,(H,27,30)
InChIKeyRDVHTWWUICGUOA-UHFFFAOYSA-N
XLogP3.15
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 127045942) is 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O.
What is the InChIKey of 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is RDVHTWWUICGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-28-18-3-2-14(10-15(18)13-33(28,31)32)16-11-26-12-17(22(23,24)25)19(16)29-8-5-21(6-9-29)4-7-27-20(21)30/h2-3,10-12H,4-9,13H2,1H3,(H,27,30).
What are the key properties of 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 480.51 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-5-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 127045942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).