9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H22N2O4S — CID 171139978

IUPAC9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)C=Cc3cc(CO)cs3)CC2)OC1=O
InChIInChI=1S/C17H22N2O4S/c1-18-12-17(23-16(18)22)5-2-7-19(8-6-17)15(21)4-3-14-9-13(10-20)11-24-14/h3-4,9,11,20H,2,5-8,10,12H2,1H3
InChIKeyYFXIIODMKQRDSB-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.09
Rot. Bonds3

About 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 171139978) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID171139978
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1CC2(CCCN(C(=O)C=Cc3cc(CO)cs3)CC2)OC1=O
InChIInChI=1S/C17H22N2O4S/c1-18-12-17(23-16(18)22)5-2-7-19(8-6-17)15(21)4-3-14-9-13(10-20)11-24-14/h3-4,9,11,20H,2,5-8,10,12H2,1H3
InChIKeyYFXIIODMKQRDSB-UHFFFAOYSA-N
XLogP2.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139510
(5S)-3-methyl-9-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724435
3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 119071596
(5S)-3-methyl-2-oxo-N-phenyl-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 95713099
(5S)-9-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724380
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295
1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139730
(5R)-3-methyl-9-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95722297
(5S)-9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95873408
9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56900091
3-fluoro-5-[(5S)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carbonyl]benzonitrile
CID 95713207
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 171139978) is 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1CC2(CCCN(C(=O)C=Cc3cc(CO)cs3)CC2)OC1=O.
What is the InChIKey of 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is YFXIIODMKQRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18-12-17(23-16(18)22)5-2-7-19(8-6-17)15(21)4-3-14-9-13(10-20)11-24-14/h3-4,9,11,20H,2,5-8,10,12H2,1H3.
What are the key properties of 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 350.44 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 171139978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).