[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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Related Compounds

[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
furan-3-yl-[3-(1-methylpyrazol-4-yl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134074970
[(3R,5S)-3-(2-methoxyethyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97485356
[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97419194
(3R)-8-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane
CID 97371169
[(3R,5R)-3-[methyl(pyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 97486693
2-(2-methylpyrazol-3-yl)-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 131680313
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
CID 129332701
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl(thiophen-3-yl)methanone
CID 71785102
(3S)-3-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97371170
(1-methylpyrazol-4-yl)-[3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131659490
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone
CID 91907726

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).