[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide

C21H20N6O2 — CID 155164793

IUPAC[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide
SMILESCn1cc(-c2ccc(-c3cc(C(=O)N4CCC45CC(NC#N)C5)on3)cc2)cn1
InChIInChI=1S/C21H20N6O2/c1-26-12-16(11-24-26)14-2-4-15(5-3-14)18-8-19(29-25-18)20(28)27-7-6-21(27)9-17(10-21)23-13-22/h2-5,8,11-12,17,23H,6-7,9-10H2,1H3
InChIKeyXWTUTHOAJRKLJU-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.56
Rot. Bonds4

About [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide

[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide (PubChem CID 155164793) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide.

Molecular Properties

Compound Name[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide
PubChem CID155164793
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide
SMILESCn1cc(-c2ccc(-c3cc(C(=O)N4CCC45CC(NC#N)C5)on3)cc2)cn1
InChIInChI=1S/C21H20N6O2/c1-26-12-16(11-24-26)14-2-4-15(5-3-14)18-8-19(29-25-18)20(28)27-7-6-21(27)9-17(10-21)23-13-22/h2-5,8,11-12,17,23H,6-7,9-10H2,1H3
InChIKeyXWTUTHOAJRKLJU-UHFFFAOYSA-N
XLogP2.56
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole
CID 155277374
(4R)-4-methyl-6-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazol-5-yl]-5-oxohexanenitrile
CID 165066107
3-(1-methylpyrazol-4-yl)-N-[(2R)-2-phenyl-2-piperidin-1-ylethyl]-1,2-oxazole-5-carboxamide
CID 92614545
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 51587969
(5-cyclopropyl-1,2-oxazol-3-yl)-[1-(1-methylpyrazole-4-carbonyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone
CID 131684242
N-(1-cyanopyrrolidin-3-yl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 122590495
N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]cyclopropanamine
CID 54980066
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461861
[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
CID 95853889
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 56749202
N-methyl-1-[4-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 61033287

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide?
The IUPAC name of [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide (CID 155164793) is [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide.
What is the SMILES notation for [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide?
The canonical SMILES for [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide is Cn1cc(-c2ccc(-c3cc(C(=O)N4CCC45CC(NC#N)C5)on3)cc2)cn1.
What is the InChIKey of [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide?
The InChIKey is XWTUTHOAJRKLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-26-12-16(11-24-26)14-2-4-15(5-3-14)18-8-19(29-25-18)20(28)27-7-6-21(27)9-17(10-21)23-13-22/h2-5,8,11-12,17,23H,6-7,9-10H2,1H3.
What are the key properties of [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide?
[1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide has a molecular weight of 388.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(1-methylpyrazol-4-yl)phenyl]-1,2-oxazole-5-carbonyl]-1-azaspiro[3.3]heptan-6-yl]cyanamide is sourced from PubChem (CID 155164793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).