[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone

C17H21N3O2S — CID 118740910

IUPAC[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
SMILESCn1cc(C2COC3(CCN(C(=O)c4ccsc4)CC3)C2)cn1
InChIInChI=1S/C17H21N3O2S/c1-19-10-15(9-18-19)14-8-17(22-11-14)3-5-20(6-4-17)16(21)13-2-7-23-12-13/h2,7,9-10,12,14H,3-6,8,11H2,1H3
InChIKeyLRCZAWMOPROJJY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.66
Rot. Bonds2

About [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone

[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone (PubChem CID 118740910) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
PubChem CID118740910
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
SMILESCn1cc(C2COC3(CCN(C(=O)c4ccsc4)CC3)C2)cn1
InChIInChI=1S/C17H21N3O2S/c1-19-10-15(9-18-19)14-8-17(22-11-14)3-5-20(6-4-17)16(21)13-2-7-23-12-13/h2,7,9-10,12,14H,3-6,8,11H2,1H3
InChIKeyLRCZAWMOPROJJY-UHFFFAOYSA-N
XLogP2.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone (CID 118740910) is [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone is Cn1cc(C2COC3(CCN(C(=O)c4ccsc4)CC3)C2)cn1.
What is the InChIKey of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
The InChIKey is LRCZAWMOPROJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-19-10-15(9-18-19)14-8-17(22-11-14)3-5-20(6-4-17)16(21)13-2-7-23-12-13/h2,7,9-10,12,14H,3-6,8,11H2,1H3.
What are the key properties of [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone?
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone has a molecular weight of 331.44 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 118740910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).