1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C23H25N5O3S — CID 135384365

About 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384365) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• PubChem CID: 135384365
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
• SMILES: O=C(O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5nccs5)c4)C3)CC2)n1
• InChI: InChI=1S/C23H25N5O3S/c29-21(30)19-4-9-28(25-19)22(31)27-11-6-23(7-12-27)5-10-26(16-23)15-17-2-1-3-18(14-17)20-24-8-13-32-20/h1-4,8-9,13-14H,5-7,10-12,15-16H2,(H,29,30)
• InChIKey: XSEJCWUZRIBRCF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 135384365) is 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5nccs5)c4)C3)CC2)n1.

What is the InChIKey of 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

The InChIKey is XSEJCWUZRIBRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-21(30)19-4-9-28(25-19)22(31)27-11-6-23(7-12-27)5-10-26(16-23)15-17-2-1-3-18(14-17)20-24-8-13-32-20/h1-4,8-9,13-14H,5-7,10-12,15-16H2,(H,29,30).

What are the key properties of 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?

1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 451.55 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).