1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone

C20H30N2O2S — CID 91919407

IUPAC1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone
SMILESO=C(CC1CCOC2(CCN(Cc3ccsc3)CC2)C1)N1CCCC1
InChIInChI=1S/C20H30N2O2S/c23-19(22-7-1-2-8-22)13-17-3-11-24-20(14-17)5-9-21(10-6-20)15-18-4-12-25-16-18/h4,12,16-17H,1-3,5-11,13-15H2
InChIKeyXSULHTYBQQXIMQ-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.52
Rot. Bonds4

About 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone

1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone (PubChem CID 91919407) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone
PubChem CID91919407
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone
SMILESO=C(CC1CCOC2(CCN(Cc3ccsc3)CC2)C1)N1CCCC1
InChIInChI=1S/C20H30N2O2S/c23-19(22-7-1-2-8-22)13-17-3-11-24-20(14-17)5-9-21(10-6-20)15-18-4-12-25-16-18/h4,12,16-17H,1-3,5-11,13-15H2
InChIKeyXSULHTYBQQXIMQ-UHFFFAOYSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
CID 91919403
2-[9-(1-benzylpiperidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1-pyrrolidin-1-ylethanone
CID 91919408
N-propan-2-yl-2-[8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide
CID 118742419
(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419175
1,1-dimethyl-3-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97483726
1-[(6R)-4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 97372386
2-cyclopropyl-N-[(5R)-9-(thiophen-3-ylmethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]acetamide
CID 97484288
2-(2-fluorophenyl)-1-[4-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131889584
N-cyclopropyl-N-[9-(2-thiophen-3-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 91919875
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
N-[(5R,9R)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155856191
N-[(5R,9S)-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyridine-3-carboxamide
CID 97476031

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone (CID 91919407) is 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone is O=C(CC1CCOC2(CCN(Cc3ccsc3)CC2)C1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone?
The InChIKey is XSULHTYBQQXIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c23-19(22-7-1-2-8-22)13-17-3-11-24-20(14-17)5-9-21(10-6-20)15-18-4-12-25-16-18/h4,12,16-17H,1-3,5-11,13-15H2.
What are the key properties of 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone?
1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone has a molecular weight of 362.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone is sourced from PubChem (CID 91919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).