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

C21H23F3N6O3S — CID 172625019

IUPAC1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCN(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)C1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2
InChIInChI=1S/C21H23F3N6O3S/c1-19(2,21(22,23)24)14-6-15(27-33-14)26-18(32)28(3)12-7-20(8-12)10-29(11-20)16(31)13-9-25-30-4-5-34-17(13)30/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,32)
InChIKeyVYMVYYQBCYESIZ-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.99
Rot. Bonds4

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

1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (PubChem CID 172625019) has the molecular formula C21H23F3N6O3S and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
PubChem CID172625019
Molecular FormulaC21H23F3N6O3S
Molecular Weight496.52 g/mol
Exact Mass496.15
IUPAC Name1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea
SMILESCN(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)C1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2
InChIInChI=1S/C21H23F3N6O3S/c1-19(2,21(22,23)24)14-6-15(27-33-14)26-18(32)28(3)12-7-20(8-12)10-29(11-20)16(31)13-9-25-30-4-5-34-17(13)30/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,32)
InChIKeyVYMVYYQBCYESIZ-UHFFFAOYSA-N
XLogP3.99
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea with MolForge

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Related Compounds

[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]carbamate
CID 172625370
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea (CID 172625019) is 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is CN(C(=O)Nc1cc(C(C)(C)C(F)(F)F)on1)C1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2.
What is the InChIKey of 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
The InChIKey is VYMVYYQBCYESIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3S/c1-19(2,21(22,23)24)14-6-15(27-33-14)26-18(32)28(3)12-7-20(8-12)10-29(11-20)16(31)13-9-25-30-4-5-34-17(13)30/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,26,27,32).
What are the key properties of 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea?
1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea has a molecular weight of 496.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 172625019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).