2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone

C16H21NO3S — CID 90510623

IUPAC2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)OCCS3)c1
InChIInChI=1S/C16H21NO3S/c1-19-14-4-2-3-13(11-14)12-15(18)17-7-5-16(6-8-17)20-9-10-21-16/h2-4,11H,5-10,12H2,1H3
InChIKeyDRRMXZFAROENCW-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.32
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone

2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 90510623) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID90510623
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)OCCS3)c1
InChIInChI=1S/C16H21NO3S/c1-19-14-4-2-3-13(11-14)12-15(18)17-7-5-16(6-8-17)20-9-10-21-16/h2-4,11H,5-10,12H2,1H3
InChIKeyDRRMXZFAROENCW-UHFFFAOYSA-N
XLogP2.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(3-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668843
2-naphthalen-1-yl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510652
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[(5R)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97418511
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96572387
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone (CID 90510623) is 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone is COc1cccc(CC(=O)N2CCC3(CC2)OCCS3)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is DRRMXZFAROENCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-19-14-4-2-3-13(11-14)12-15(18)17-7-5-16(6-8-17)20-9-10-21-16/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone?
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 307.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 90510623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).