N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C22H27F3N4O5S — CID 155846159

IUPACN,N-diethyl-1'-(thiophene-2-carbonyl)spiro[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(C(=O)c3cccs3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3S.C2HF3O2/c1-3-22(4-2)17(25)15-14-24-12-9-21-19(24)20(27-15)7-10-23(11-8-20)18(26)16-6-5-13-28-16;3-2(4,5)1(6)7/h5-6,9,12-13,15H,3-4,7-8,10-11,14H2,1-2H3;(H,6,7)
InChIKeyZZBVGASRBFPKLK-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.98
Rot. Bonds4

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

N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155846159) has the molecular formula C22H27F3N4O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[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'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155846159
Molecular FormulaC22H27F3N4O5S
Molecular Weight516.54 g/mol
Exact Mass516.17
IUPAC NameN,N-diethyl-1'-(thiophene-2-carbonyl)spiro[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(C(=O)c3cccs3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3S.C2HF3O2/c1-3-22(4-2)17(25)15-14-24-12-9-21-19(24)20(27-15)7-10-23(11-8-20)18(26)16-6-5-13-28-16;3-2(4,5)1(6)7/h5-6,9,12-13,15H,3-4,7-8,10-11,14H2,1-2H3;(H,6,7)
InChIKeyZZBVGASRBFPKLK-UHFFFAOYSA-N
XLogP2.98
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[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'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155846159) is N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[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'-(thiophene-2-carbonyl)spiro[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'-(thiophene-2-carbonyl)spiro[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(C(=O)c3cccs3)CC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZZBVGASRBFPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.C2HF3O2/c1-3-22(4-2)17(25)15-14-24-12-9-21-19(24)20(27-15)7-10-23(11-8-20)18(26)16-6-5-13-28-16;3-2(4,5)1(6)7/h5-6,9,12-13,15H,3-4,7-8,10-11,14H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1'-(thiophene-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).