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

C18H26N8O3 — CID 154578822

IUPAC1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)c3cnn(C)c3)C1)C2
InChIInChI=1S/C18H26N8O3/c1-23(2)17(28)19-8-14-15-10-29-18(12-26(15)22-21-14)5-4-6-25(11-18)16(27)13-7-20-24(3)9-13/h7,9H,4-6,8,10-12H2,1-3H3,(H,19,28)
InChIKeyPGRDWCQYRJOAHF-UHFFFAOYSA-N
MW402.46 g/mol
LogP-0.01
Rot. Bonds3

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

1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea (PubChem CID 154578822) has the molecular formula C18H26N8O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
PubChem CID154578822
Molecular FormulaC18H26N8O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)c3cnn(C)c3)C1)C2
InChIInChI=1S/C18H26N8O3/c1-23(2)17(28)19-8-14-15-10-29-18(12-26(15)22-21-14)5-4-6-25(11-18)16(27)13-7-20-24(3)9-13/h7,9H,4-6,8,10-12H2,1-3H3,(H,19,28)
InChIKeyPGRDWCQYRJOAHF-UHFFFAOYSA-N
XLogP-0.01
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-7-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-5a,6,7,8,9,9a-hexahydro-4H-pyrido[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazine
CID 118789953
1,1-Diethyl-3-({1-[(1-ethyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)urea
CID 146067524
1,1-Diethyl-3-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-YL)methyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)urea
CID 146067525
1,1-Diethyl-3-({1-[(4-methyl-1H-pyrazol-1-YL)acetyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)urea
CID 146067528
N-({1-[(1-Ethyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)tetrahydro-2H-pyran-4-carboxamide
CID 146067571
1-({1-[(1-Ethyl-5-methyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)-3-propylurea
CID 146067594
3-({1-[(1,3-Dimethyl-1H-pyrazol-4-YL)methyl]-4'H-spiro[pyrrolidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)-1,1-diethylurea
CID 146067622
N-({1-[(1-Ethyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[piperidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)cyclopropanecarboxamide
CID 154578748
N-({1-[(1,3-Dimethyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[piperidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)cyclopropanecarboxamide
CID 154578751
N-({1-[2-(4-Methyl-1H-pyrazol-1-YL)acetyl]-4'H-spiro[piperidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)cyclopropanecarboxamide
CID 154578758
N'-({1-[(1-Ethyl-5-methyl-1H-pyrazol-4-YL)carbonyl]-4'H-spiro[piperidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)-N,N-dimethylurea
CID 154578807
N,N-Dimethyl-N'-({1-[3-(1H-pyrazol-1-YL)propanoyl]-4'H-spiro[piperidine-3,6'-[1,2,3]triazolo[5,1-C][1,4]oxazin]-3'-YL}methyl)urea
CID 154578813

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea (CID 154578822) is 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea is CN(C)C(=O)NCc1nnn2c1COC1(CCCN(C(=O)c3cnn(C)c3)C1)C2.
What is the InChIKey of 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
The InChIKey is PGRDWCQYRJOAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O3/c1-23(2)17(28)19-8-14-15-10-29-18(12-26(15)22-21-14)5-4-6-25(11-18)16(27)13-7-20-24(3)9-13/h7,9H,4-6,8,10-12H2,1-3H3,(H,19,28).
What are the key properties of 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea?
1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea has a molecular weight of 402.46 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea is sourced from PubChem (CID 154578822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).