3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea

C20H29N7O4 — CID 154578812

IUPAC3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
SMILESCc1noc(C)c1CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)N(C)C)c1CO2
InChIInChI=1S/C20H29N7O4/c1-13-15(14(2)31-23-13)8-18(28)26-7-5-6-20(11-26)12-27-17(10-30-20)16(22-24-27)9-21-19(29)25(3)4/h5-12H2,1-4H3,(H,21,29)
InChIKeyAUAOMXRPKBPDRH-UHFFFAOYSA-N
MW431.50 g/mol
LogP0.79
Rot. Bonds4

About 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea

3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea (PubChem CID 154578812) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
PubChem CID154578812
Molecular FormulaC20H29N7O4
Molecular Weight431.50 g/mol
Exact Mass431.23
IUPAC Name3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea
SMILESCc1noc(C)c1CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)N(C)C)c1CO2
InChIInChI=1S/C20H29N7O4/c1-13-15(14(2)31-23-13)8-18(28)26-7-5-6-20(11-26)12-27-17(10-30-20)16(22-24-27)9-21-19(29)25(3)4/h5-12H2,1-4H3,(H,21,29)
InChIKeyAUAOMXRPKBPDRH-UHFFFAOYSA-N
XLogP0.79
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]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'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea (CID 154578812) is 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]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'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]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'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea is Cc1noc(C)c1CC(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)N(C)C)c1CO2.
What is the InChIKey of 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
The InChIKey is AUAOMXRPKBPDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-13-15(14(2)31-23-13)8-18(28)26-7-5-6-20(11-26)12-27-17(10-30-20)16(22-24-27)9-21-19(29)25(3)4/h5-12H2,1-4H3,(H,21,29).
What are the key properties of 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea?
3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 431.50 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 154578812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).