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;2,2,2-trifluoroacetic acid

C24H24F6N4O5S — CID 127047793

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;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-12H,4-9,13H2,1H3,(H,27,30);(H,6,7)
InChIKeyRBMHUCWACNTTMQ-UHFFFAOYSA-N
MW594.53 g/mol
LogP3.79
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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 127047793) has the molecular formula C24H24F6N4O5S and a molecular weight of 594.53 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID127047793
Molecular FormulaC24H24F6N4O5S
Molecular Weight594.53 g/mol
Exact Mass594.14
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;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-12H,4-9,13H2,1H3,(H,27,30);(H,6,7)
InChIKeyRBMHUCWACNTTMQ-UHFFFAOYSA-N
XLogP3.79
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;2,2,2-trifluoroacetic acid 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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 127047793) 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;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is RBMHUCWACNTTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3S.C2HF3O2/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;3-2(4,5)1(6)7/h2-3,10-12H,4-9,13H2,1H3,(H,27,30);(H,6,7).
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid has a molecular weight of 594.53 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).