3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C19H21NO2S — CID 24985595

IUPAC3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1Cc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C19H21NO2S/c21-18-20(14-19(22-18)9-2-1-3-10-19)12-15-4-6-16(7-5-15)17-8-11-23-13-17/h4-8,11,13H,1-3,9-10,12,14H2
InChIKeyIUHNVVLSQHBQRD-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.07
Rot. Bonds3

About 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 24985595) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID24985595
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1Cc1ccc(-c2ccsc2)cc1
InChIInChI=1S/C19H21NO2S/c21-18-20(14-19(22-18)9-2-1-3-10-19)12-15-4-6-16(7-5-15)17-8-11-23-13-17/h4-8,11,13H,1-3,9-10,12,14H2
InChIKeyIUHNVVLSQHBQRD-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 24985595) is 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)CN1Cc1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is IUHNVVLSQHBQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-18-20(14-19(22-18)9-2-1-3-10-19)12-15-4-6-16(7-5-15)17-8-11-23-13-17/h4-8,11,13H,1-3,9-10,12,14H2.
What are the key properties of 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 327.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-thiophen-3-ylphenyl)methyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 24985595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).