5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

C16H23NO2S — CID 131647917

IUPAC5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCOC1C2CCC1N(Cc1ccc(C)s1)CCO2
InChIInChI=1S/C16H23NO2S/c1-3-9-19-16-14-6-7-15(16)18-10-8-17(14)11-13-5-4-12(2)20-13/h3-5,14-16H,1,6-11H2,2H3
InChIKeyWRXTXSQVMPRTAD-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.99
Rot. Bonds5

About 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane

5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 131647917) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID131647917
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESC=CCOC1C2CCC1N(Cc1ccc(C)s1)CCO2
InChIInChI=1S/C16H23NO2S/c1-3-9-19-16-14-6-7-15(16)18-10-8-17(14)11-13-5-4-12(2)20-13/h3-5,14-16H,1,6-11H2,2H3
InChIKeyWRXTXSQVMPRTAD-UHFFFAOYSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231
(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380458
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380580
2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380647
4-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131645182
9-(cyclopropylmethoxy)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131663375
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
(9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-pyridin-4-ylmethanone
CID 131659015
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
(4aR,7R,7aR)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124814159

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane (CID 131647917) is 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is C=CCOC1C2CCC1N(Cc1ccc(C)s1)CCO2.
What is the InChIKey of 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is WRXTXSQVMPRTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-3-9-19-16-14-6-7-15(16)18-10-8-17(14)11-13-5-4-12(2)20-13/h3-5,14-16H,1,6-11H2,2H3.
What are the key properties of 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 293.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylthiophen-2-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 131647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).