6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H26FN5OS — CID 45192959

IUPAC6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)C1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C23H26FN5OS/c1-27(14-19-15-31-16-25-19)22(30)21-10-23(21)6-8-28(9-7-23)12-17-11-26-29(13-17)20-4-2-18(24)3-5-20/h2-5,11,13,15-16,21H,6-10,12,14H2,1H3
InChIKeyGPPQJVQDLFBERS-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.73
Rot. Bonds6

About 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45192959) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45192959
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)C1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C23H26FN5OS/c1-27(14-19-15-31-16-25-19)22(30)21-10-23(21)6-8-28(9-7-23)12-17-11-26-29(13-17)20-4-2-18(24)3-5-20/h2-5,11,13,15-16,21H,6-10,12,14H2,1H3
InChIKeyGPPQJVQDLFBERS-UHFFFAOYSA-N
XLogP3.73
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45192959) is 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is CN(Cc1cscn1)C(=O)C1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2.
What is the InChIKey of 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is GPPQJVQDLFBERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-27(14-19-15-31-16-25-19)22(30)21-10-23(21)6-8-28(9-7-23)12-17-11-26-29(13-17)20-4-2-18(24)3-5-20/h2-5,11,13,15-16,21H,6-10,12,14H2,1H3.
What are the key properties of 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45192959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).