1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

C20H24N6O3S — CID 172625083

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CC3(C2)CN(C(=O)c2cnn4ccsc24)C3)no1
InChIInChI=1S/C20H24N6O3S/c1-19(2,3)14-6-15(24-29-14)23-18(28)22-12-7-20(8-12)10-25(11-20)16(27)13-9-21-26-4-5-30-17(13)26/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,22,23,24,28)
InChIKeySLKGRZPADIQFIW-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.11
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625083) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID172625083
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CC3(C2)CN(C(=O)c2cnn4ccsc24)C3)no1
InChIInChI=1S/C20H24N6O3S/c1-19(2,3)14-6-15(24-29-14)23-18(28)22-12-7-20(8-12)10-25(11-20)16(27)13-9-21-26-4-5-30-17(13)26/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,22,23,24,28)
InChIKeySLKGRZPADIQFIW-UHFFFAOYSA-N
XLogP3.11
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625083) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is CC(C)(C)c1cc(NC(=O)NC2CC3(C2)CN(C(=O)c2cnn4ccsc24)C3)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is SLKGRZPADIQFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-19(2,3)14-6-15(24-29-14)23-18(28)22-12-7-20(8-12)10-25(11-20)16(27)13-9-21-26-4-5-30-17(13)26/h4-6,9,12H,7-8,10-11H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 428.52 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).