N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C22H28N2O5S2 — CID 20937158

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCC2=CCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O
InChIInChI=1S/C22H28N2O5S2/c1-16-19(20(25)23-12-9-17-6-3-2-4-7-17)22(29-21(16)26)10-13-24(14-11-22)31(27,28)18-8-5-15-30-18/h5-6,8,15H,2-4,7,9-14H2,1H3,(H,23,25)
InChIKeyKVCHSIOOSKBJFD-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.15
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 20937158) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID20937158
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)NCCC2=CCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O
InChIInChI=1S/C22H28N2O5S2/c1-16-19(20(25)23-12-9-17-6-3-2-4-7-17)22(29-21(16)26)10-13-24(14-11-22)31(27,28)18-8-5-15-30-18/h5-6,8,15H,2-4,7,9-14H2,1H3,(H,23,25)
InChIKeyKVCHSIOOSKBJFD-UHFFFAOYSA-N
XLogP3.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937163
N-[2-(cyclohexen-1-yl)ethyl]-8-ethyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20906666
N-cycloheptyl-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937132
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
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39625765
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
3-methyl-2-oxo-N-(thiophen-2-ylmethyl)-1-oxaspiro[4.6]undec-3-ene-4-carboxamide
CID 20910721
3-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861441
N-(cyclohexen-1-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133239605
4-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059649
N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3696878
N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789696

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 20937158) is N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)NCCC2=CCCCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is KVCHSIOOSKBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-16-19(20(25)23-12-9-17-6-3-2-4-7-17)22(29-21(16)26)10-13-24(14-11-22)31(27,28)18-8-5-15-30-18/h5-6,8,15H,2-4,7,9-14H2,1H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 20937158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).