3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

C17H21NO3S — CID 20910721

IUPAC3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2cccs2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C17H21NO3S/c1-12-14(15(19)18-11-13-7-6-10-22-13)17(21-16(12)20)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyYLCPRBPLQYKJRI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.33
Rot. Bonds3

About 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide

3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (PubChem CID 20910721) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
PubChem CID20910721
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCc2cccs2)C2(CCCCCC2)OC1=O
InChIInChI=1S/C17H21NO3S/c1-12-14(15(19)18-11-13-7-6-10-22-13)17(21-16(12)20)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyYLCPRBPLQYKJRI-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-oxo-N-(2-thiophen-2-ylethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910725
N-(2-iodophenyl)-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861450
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20910742
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789890
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937132
1-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 61002074
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
2,5-dimethyl-N-(thiophen-2-ylmethyl)-1H-imidazole-4-carboxamide
CID 126820136
ethyl 4-(furan-2-ylmethylcarbamoyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 46275330
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
1-(hydroxymethyl)-N-(thiophen-2-ylmethyl)cyclobutane-1-carboxamide
CID 115184040

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The IUPAC name of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide (CID 20910721) is 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The canonical SMILES for 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is CC1=C(C(=O)NCc2cccs2)C2(CCCCCC2)OC1=O.
What is the InChIKey of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
The InChIKey is YLCPRBPLQYKJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-14(15(19)18-11-13-7-6-10-22-13)17(21-16(12)20)8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide?
3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide is sourced from PubChem (CID 20910721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).