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

C22H23ClF3N5O6S — CID 127046111

IUPAC8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN5O4S.C2HF3O2/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20;3-2(4,5)1(6)7/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27);(H,6,7)
InChIKeyPUZAROMJIORLGR-UHFFFAOYSA-N
MW577.97 g/mol
LogP2.98
Rot. Bonds2

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

8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127046111) has the molecular formula C22H23ClF3N5O6S and a molecular weight of 577.97 g/mol. Its IUPAC name is 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127046111
Molecular FormulaC22H23ClF3N5O6S
Molecular Weight577.97 g/mol
Exact Mass577.10
IUPAC Name8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN5O4S.C2HF3O2/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20;3-2(4,5)1(6)7/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27);(H,6,7)
InChIKeyPUZAROMJIORLGR-UHFFFAOYSA-N
XLogP2.98
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.97
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127046111) is 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PUZAROMJIORLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S.C2HF3O2/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20;3-2(4,5)1(6)7/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27);(H,6,7).
What are the key properties of 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 577.97 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).