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

C19H20F3N3O5S — CID 134372787

IUPAC5,7-dimethyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)c(C)c2c(=O)nc(N3CCC4(CC3)OCC(C)O4)sc2c1[N+](=O)[O-]
InChIInChI=1S/C19H20F3N3O5S/c1-9-8-29-18(30-9)4-6-24(7-5-18)17-23-16(26)12-10(2)13(19(20,21)22)11(3)14(25(27)28)15(12)31-17/h9H,4-8H2,1-3H3
InChIKeyGMSYMJLGWMQFEI-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.93
Rot. Bonds2

About 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

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 (PubChem CID 134372787) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-dimethyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID134372787
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name5,7-dimethyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCc1c(C(F)(F)F)c(C)c2c(=O)nc(N3CCC4(CC3)OCC(C)O4)sc2c1[N+](=O)[O-]
InChIInChI=1S/C19H20F3N3O5S/c1-9-8-29-18(30-9)4-6-24(7-5-18)17-23-16(26)12-10(2)13(19(20,21)22)11(3)14(25(27)28)15(12)31-17/h9H,4-8H2,1-3H3
InChIKeyGMSYMJLGWMQFEI-UHFFFAOYSA-N
XLogP3.93
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-methyl-8-(4-methyl-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 133339999
CID 123483409
CID 123483409
7-methyl-8-nitro-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 165177248
3-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 23170968
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one
CID 158904351
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(F)(F)F)c(C)c2c(=O)nc(N3CCC4(CC3)OCC(C)O4)sc2c1[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is GMSYMJLGWMQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-9-8-29-18(30-9)4-6-24(7-5-18)17-23-16(26)12-10(2)13(19(20,21)22)11(3)14(25(27)28)15(12)31-17/h9H,4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 459.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134372787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).