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

C21H22F3N5O4S — CID 74222521

IUPAC8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-28-15-3-2-12(8-13(15)10-34(28,31)32)14-9-26-18(25)16(21(22,23)24)17(14)29-6-4-20(5-7-29)11-27-19(30)33-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,25,26)(H,27,30)
InChIKeyGZWAKOXRLLREFC-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.71
Rot. Bonds2

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

8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 74222521) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID74222521
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O
InChIInChI=1S/C21H22F3N5O4S/c1-28-15-3-2-12(8-13(15)10-34(28,31)32)14-9-26-18(25)16(21(22,23)24)17(14)29-6-4-20(5-7-29)11-27-19(30)33-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,25,26)(H,27,30)
InChIKeyGZWAKOXRLLREFC-UHFFFAOYSA-N
XLogP2.71
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

8-[3-Chloranyl-5-[1-Methyl-2,2-Bis(Oxidanylidene)-3~{h}-2,1-Benzothiazol-5-Yl]pyridin-4-Yl]-1-Oxa-3,8-Diazaspiro[4.5]decan-2-One
CID 117072461
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
CID 74222016
8-[2-amino-3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222612
8-[2-amino-3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222614
8-[3-fluoro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 118408043
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 127047300
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
8-[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 127047299
methyl N-[[(5S)-3-[4-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 16061914
methyl N-[[(5S)-3-[4-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 57545458
methyl N-[[3-[4-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 68940310
methyl N-[[3-[4-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 68943943

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 74222521) is 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1c2ccc(-c3cnc(N)c(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O.
What is the InChIKey of 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GZWAKOXRLLREFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-28-15-3-2-12(8-13(15)10-34(28,31)32)14-9-26-18(25)16(21(22,23)24)17(14)29-6-4-20(5-7-29)11-27-19(30)33-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,25,26)(H,27,30).
What are the key properties of 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 497.50 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-3-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 74222521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).