3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C22H28N4O3S — CID 5224437

IUPAC3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C22H28N4O3S/c27-20(15-25-13-8-18(23-25)19-5-4-14-30-19)24-11-6-17(7-12-24)26-16-22(29-21(26)28)9-2-1-3-10-22/h4-5,8,13-14,17H,1-3,6-7,9-12,15-16H2
InChIKeyDIAVIUWAUVXMIJ-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.76
Rot. Bonds4

About 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 5224437) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID5224437
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1
InChIInChI=1S/C22H28N4O3S/c27-20(15-25-13-8-18(23-25)19-5-4-14-30-19)24-11-6-17(7-12-24)26-16-22(29-21(26)28)9-2-1-3-10-22/h4-5,8,13-14,17H,1-3,6-7,9-12,15-16H2
InChIKeyDIAVIUWAUVXMIJ-UHFFFAOYSA-N
XLogP3.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 5224437) is 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C(Cn1ccc(-c2cccs2)n1)N1CCC(N2CC3(CCCCC3)OC2=O)CC1.
What is the InChIKey of 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is DIAVIUWAUVXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-20(15-25-13-8-18(23-25)19-5-4-14-30-19)24-11-6-17(7-12-24)26-16-22(29-21(26)28)9-2-1-3-10-22/h4-5,8,13-14,17H,1-3,6-7,9-12,15-16H2.
What are the key properties of 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 428.56 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 5224437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).