N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N6O6S — CID 155856754

IUPACN,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O4S.C2HF3O2/c1-4-23(5-2)17(26)15-12-24-11-8-20-18(24)19(29-15)6-9-25(10-7-19)30(27,28)16-13-22(3)14-21-16;3-2(4,5)1(6)7/h8,11,13-15H,4-7,9-10,12H2,1-3H3;(H,6,7)
InChIKeyFHDZZPLWVLGBKV-UHFFFAOYSA-N
MW550.56 g/mol
LogP1.20
Rot. Bonds5

About N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856754) has the molecular formula C21H29F3N6O6S and a molecular weight of 550.56 g/mol. Its IUPAC name is N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155856754
Molecular FormulaC21H29F3N6O6S
Molecular Weight550.56 g/mol
Exact Mass550.18
IUPAC NameN,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N6O4S.C2HF3O2/c1-4-23(5-2)17(26)15-12-24-11-8-20-18(24)19(29-15)6-9-25(10-7-19)30(27,28)16-13-22(3)14-21-16;3-2(4,5)1(6)7/h8,11,13-15H,4-7,9-10,12H2,1-3H3;(H,6,7)
InChIKeyFHDZZPLWVLGBKV-UHFFFAOYSA-N
XLogP1.20
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155856754) is N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)C1Cn2ccnc2C2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHDZZPLWVLGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S.C2HF3O2/c1-4-23(5-2)17(26)15-12-24-11-8-20-18(24)19(29-15)6-9-25(10-7-19)30(27,28)16-13-22(3)14-21-16;3-2(4,5)1(6)7/h8,11,13-15H,4-7,9-10,12H2,1-3H3;(H,6,7).
What are the key properties of N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.56 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1'-(1-methylimidazol-4-yl)sulfonylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).