N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide

C21H33N5O4 — CID 155881400

IUPACN-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide
SMILESCC(C)CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C21H33N5O4/c1-15(2)10-19(27)25-7-3-6-21(13-25)14-26-18(12-30-21)17(23-24-26)11-22-20(28)16-4-8-29-9-5-16/h15-16H,3-14H2,1-2H3,(H,22,28)
InChIKeyXQFXHWFDIOWIEF-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.26
Rot. Bonds5

About N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide

N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide (PubChem CID 155881400) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide
PubChem CID155881400
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC NameN-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide
SMILESCC(C)CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2
InChIInChI=1S/C21H33N5O4/c1-15(2)10-19(27)25-7-3-6-21(13-25)14-26-18(12-30-21)17(23-24-26)11-22-20(28)16-4-8-29-9-5-16/h15-16H,3-14H2,1-2H3,(H,22,28)
InChIKeyXQFXHWFDIOWIEF-UHFFFAOYSA-N
XLogP1.26
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide (CID 155881400) is N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide is CC(C)CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CCOCC3)c1CO2.
What is the InChIKey of N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is XQFXHWFDIOWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-15(2)10-19(27)25-7-3-6-21(13-25)14-26-18(12-30-21)17(23-24-26)11-22-20(28)16-4-8-29-9-5-16/h15-16H,3-14H2,1-2H3,(H,22,28).
What are the key properties of N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide?
N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(3-methylbutanoyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 155881400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).