1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

C19H27N7O4 — CID 146067637

IUPAC1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ocnc3C)C1)C2
InChIInChI=1S/C19H27N7O4/c1-4-24(5-2)18(28)20-8-14-15-9-30-19(11-26(15)23-22-14)6-7-25(10-19)17(27)16-13(3)21-12-29-16/h12H,4-11H2,1-3H3,(H,20,28)
InChIKeyQTSPQZQLPDAAKO-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.94
Rot. Bonds5

About 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea

1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (PubChem CID 146067637) has the molecular formula C19H27N7O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
PubChem CID146067637
Molecular FormulaC19H27N7O4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
SMILESCCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ocnc3C)C1)C2
InChIInChI=1S/C19H27N7O4/c1-4-24(5-2)18(28)20-8-14-15-9-30-19(11-26(15)23-22-14)6-7-25(10-19)17(27)16-13(3)21-12-29-16/h12H,4-11H2,1-3H3,(H,20,28)
InChIKeyQTSPQZQLPDAAKO-UHFFFAOYSA-N
XLogP0.94
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea (CID 146067637) is 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is CCN(CC)C(=O)NCc1nnn2c1COC1(CCN(C(=O)c3ocnc3C)C1)C2.
What is the InChIKey of 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
The InChIKey is QTSPQZQLPDAAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4/c1-4-24(5-2)18(28)20-8-14-15-9-30-19(11-26(15)23-22-14)6-7-25(10-19)17(27)16-13(3)21-12-29-16/h12H,4-11H2,1-3H3,(H,20,28).
What are the key properties of 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea?
1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea has a molecular weight of 417.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea is sourced from PubChem (CID 146067637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).