3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea

C20H30N8O3 — CID 154578807

IUPAC3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
SMILESCCn1ncc(C(=O)N2CCCC3(C2)Cn2nnc(CNC(=O)N(C)C)c2CO3)c1C
InChIInChI=1S/C20H30N8O3/c1-5-27-14(2)15(9-22-27)18(29)26-8-6-7-20(12-26)13-28-17(11-31-20)16(23-24-28)10-21-19(30)25(3)4/h9H,5-8,10-13H2,1-4H3,(H,21,30)
InChIKeyOHWOIPRRZJMITG-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.78
Rot. Bonds4

About 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea

3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea (PubChem CID 154578807) has the molecular formula C20H30N8O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
PubChem CID154578807
Molecular FormulaC20H30N8O3
Molecular Weight430.51 g/mol
Exact Mass430.24
IUPAC Name3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
SMILESCCn1ncc(C(=O)N2CCCC3(C2)Cn2nnc(CNC(=O)N(C)C)c2CO3)c1C
InChIInChI=1S/C20H30N8O3/c1-5-27-14(2)15(9-22-27)18(29)26-8-6-7-20(12-26)13-28-17(11-31-20)16(23-24-28)10-21-19(30)25(3)4/h9H,5-8,10-13H2,1-4H3,(H,21,30)
InChIKeyOHWOIPRRZJMITG-UHFFFAOYSA-N
XLogP0.78
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea (CID 154578807) is 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea is CCn1ncc(C(=O)N2CCCC3(C2)Cn2nnc(CNC(=O)N(C)C)c2CO3)c1C.
What is the InChIKey of 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is OHWOIPRRZJMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O3/c1-5-27-14(2)15(9-22-27)18(29)26-8-6-7-20(12-26)13-28-17(11-31-20)16(23-24-28)10-21-19(30)25(3)4/h9H,5-8,10-13H2,1-4H3,(H,21,30).
What are the key properties of 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 430.51 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 154578807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).