1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone

C18H27NO4S — CID 91907733

IUPAC1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
SMILESCOCCOC1CCOC2(CCN(C(=O)Cc3ccsc3)CC2)C1
InChIInChI=1S/C18H27NO4S/c1-21-9-10-22-16-2-8-23-18(13-16)4-6-19(7-5-18)17(20)12-15-3-11-24-14-15/h3,11,14,16H,2,4-10,12-13H2,1H3
InChIKeyHVWUSBAPULKGHE-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone

1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone (PubChem CID 91907733) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
PubChem CID91907733
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone
SMILESCOCCOC1CCOC2(CCN(C(=O)Cc3ccsc3)CC2)C1
InChIInChI=1S/C18H27NO4S/c1-21-9-10-22-16-2-8-23-18(13-16)4-6-19(7-5-18)17(20)12-15-3-11-24-14-15/h3,11,14,16H,2,4-10,12-13H2,1H3
InChIKeyHVWUSBAPULKGHE-UHFFFAOYSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone (CID 91907733) is 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone is COCCOC1CCOC2(CCN(C(=O)Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?
The InChIKey is HVWUSBAPULKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-21-9-10-22-16-2-8-23-18(13-16)4-6-19(7-5-18)17(20)12-15-3-11-24-14-15/h3,11,14,16H,2,4-10,12-13H2,1H3.
What are the key properties of 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone?
1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone has a molecular weight of 353.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 91907733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).