N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide

C17H18F3N3O5S — CID 163120781

IUPACN-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide
SMILESCC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([NH+]([O-])O)c4s3)CC2)O1
InChIInChI=1S/C17H18F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9,23,25H,2-5,8H2,1H3
InChIKeyBLEARFRCNJWRBJ-UHFFFAOYSA-N
MW433.41 g/mol
LogP1.81
Rot. Bonds2

About N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide

N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide (PubChem CID 163120781) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide.

Molecular Properties

Compound NameN-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide
PubChem CID163120781
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC NameN-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide
SMILESCC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([NH+]([O-])O)c4s3)CC2)O1
InChIInChI=1S/C17H18F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9,23,25H,2-5,8H2,1H3
InChIKeyBLEARFRCNJWRBJ-UHFFFAOYSA-N
XLogP1.81
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155708713
5,7-dimethyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 134372787
5-deuterio-6-methyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-1,3-benzothiazin-4-one
CID 165100894
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-[4-(cyclobutylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazine-8-carbonitrile
CID 155294865
CID 123483409
CID 123483409
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
methyl 3-[2-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]prop-2-ynoate
CID 162653272
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 146000917

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide?
The IUPAC name of N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide (CID 163120781) is N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide.
What is the SMILES notation for N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide?
The canonical SMILES for N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide is CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([NH+]([O-])O)c4s3)CC2)O1.
What is the InChIKey of N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide?
The InChIKey is BLEARFRCNJWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9,23,25H,2-5,8H2,1H3.
What are the key properties of N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide?
N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide has a molecular weight of 433.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-8-amine oxide is sourced from PubChem (CID 163120781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).