N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide

C18H29N5O4 — CID 154578862

IUPACN-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide
SMILESCOCC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)CC(C)C)c1CO2
InChIInChI=1S/C18H29N5O4/c1-13(2)7-16(24)19-8-14-15-9-27-18(12-23(15)21-20-14)5-4-6-22(11-18)17(25)10-26-3/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyPENPOKXYJBQPAM-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.48
Rot. Bonds6

About N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide

N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide (PubChem CID 154578862) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide
PubChem CID154578862
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC NameN-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide
SMILESCOCC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)CC(C)C)c1CO2
InChIInChI=1S/C18H29N5O4/c1-13(2)7-16(24)19-8-14-15-9-27-18(12-23(15)21-20-14)5-4-6-22(11-18)17(25)10-26-3/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyPENPOKXYJBQPAM-UHFFFAOYSA-N
XLogP0.48
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide (CID 154578862) is N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide is COCC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)CC(C)C)c1CO2.
What is the InChIKey of N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide?
The InChIKey is PENPOKXYJBQPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-13(2)7-16(24)19-8-14-15-9-27-18(12-23(15)21-20-14)5-4-6-22(11-18)17(25)10-26-3/h13H,4-12H2,1-3H3,(H,19,24).
What are the key properties of N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide?
N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide has a molecular weight of 379.46 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(2-methoxyacetyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 154578862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).