4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid

C23H30N4O5S — CID 174230033

About 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid

4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid (PubChem CID 174230033) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid
• PubChem CID: 174230033
• Molecular Formula: C23H30N4O5S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.19
• IUPAC Name: 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(S(=O)(=O)N2CC3(CC3)C[C@H]2c2nc(CCCc3ccccc3)no2)CC1
• InChI: InChI=1S/C23H30N4O5S/c28-22(29)26-13-9-18(10-14-26)33(30,31)27-16-23(11-12-23)15-19(27)21-24-20(25-32-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,28,29)/t19-/m0/s1
• InChIKey: MLTJKXAPMQUNNS-IBGZPJMESA-N
• XLogP: 3.24
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid (CID 174230033) is 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(S(=O)(=O)N2CC3(CC3)C[C@H]2c2nc(CCCc3ccccc3)no2)CC1.

What is the InChIKey of 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid?

The InChIKey is MLTJKXAPMQUNNS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O5S/c28-22(29)26-13-9-18(10-14-26)33(30,31)27-16-23(11-12-23)15-19(27)21-24-20(25-32-21)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H,28,29)/t19-/m0/s1.

What are the key properties of 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid?

4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174230033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).