6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C18H25N3O2S — CID 156605837

IUPAC6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCC(C)=CCN1C(=O)C2CCC1CN(C(=O)NCc1cccs1)C2
InChIInChI=1S/C18H25N3O2S/c1-13(2)7-8-21-15-6-5-14(17(21)22)11-20(12-15)18(23)19-10-16-4-3-9-24-16/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3,(H,19,23)
InChIKeyFBXCWJFTGHJBPA-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.85
Rot. Bonds4

About 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 156605837) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID156605837
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCC(C)=CCN1C(=O)C2CCC1CN(C(=O)NCc1cccs1)C2
InChIInChI=1S/C18H25N3O2S/c1-13(2)7-8-21-15-6-5-14(17(21)22)11-20(12-15)18(23)19-10-16-4-3-9-24-16/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3,(H,19,23)
InChIKeyFBXCWJFTGHJBPA-UHFFFAOYSA-N
XLogP2.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
(1S,5R)-3-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747621
(1S,5S)-3-methylsulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133121826
3-(hydroxymethyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 134056824
4-[1-(thiophen-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 72899575
6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78080653
(3S)-3-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)azepane-1-carboxamide
CID 99876754
N-(thiophen-2-ylmethyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097329
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 94172075
N-(thiophen-2-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 71785150
4-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 97039665
4-(1-methyl-2-oxo-4-pyridinyl)-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 138379812

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 156605837) is 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CC(C)=CCN1C(=O)C2CCC1CN(C(=O)NCc1cccs1)C2.
What is the InChIKey of 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is FBXCWJFTGHJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13(2)7-8-21-15-6-5-14(17(21)22)11-20(12-15)18(23)19-10-16-4-3-9-24-16/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3,(H,19,23).
What are the key properties of 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-2-enyl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 156605837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).