8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C22H22ClF3N4O5S — CID 127046375

IUPAC8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIInChI=1S/C20H21ClN4O3S.C2HF3O2/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26;3-2(4,5)1(6)7/h1-2,9-11,24H,3-8,12H2,(H,23,26);(H,6,7)
InChIKeyJEOYLXKQZMAXKN-UHFFFAOYSA-N
MW546.96 g/mol
LogP3.40
Rot. Bonds2

About 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127046375) has the molecular formula C22H22ClF3N4O5S and a molecular weight of 546.96 g/mol. Its IUPAC name is 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127046375
Molecular FormulaC22H22ClF3N4O5S
Molecular Weight546.96 g/mol
Exact Mass546.10
IUPAC Name8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIInChI=1S/C20H21ClN4O3S.C2HF3O2/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26;3-2(4,5)1(6)7/h1-2,9-11,24H,3-8,12H2,(H,23,26);(H,6,7)
InChIKeyJEOYLXKQZMAXKN-UHFFFAOYSA-N
XLogP3.40
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-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-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 127046375) is 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2.
What is the InChIKey of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JEOYLXKQZMAXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S.C2HF3O2/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26;3-2(4,5)1(6)7/h1-2,9-11,24H,3-8,12H2,(H,23,26);(H,6,7).
What are the key properties of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 546.96 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).