1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone

C17H24N2OS — CID 156604231

IUPAC1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2
InChIInChI=1S/C17H24N2OS/c20-17(8-16-2-1-7-21-16)19-11-14-5-6-15(12-19)18(10-14)9-13-3-4-13/h1-2,7,13-15H,3-6,8-12H2
InChIKeyXPDMVQIWWOHTBZ-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.62
Rot. Bonds4

About 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone

1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone (PubChem CID 156604231) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone
PubChem CID156604231
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2
InChIInChI=1S/C17H24N2OS/c20-17(8-16-2-1-7-21-16)19-11-14-5-6-15(12-19)18(10-14)9-13-3-4-13/h1-2,7,13-15H,3-6,8-12H2
InChIKeyXPDMVQIWWOHTBZ-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 72868220
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 120660237
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
3-[1-(2-thiophen-2-ylacetyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155018
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone (CID 156604231) is 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2.
What is the InChIKey of 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone?
The InChIKey is XPDMVQIWWOHTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(8-16-2-1-7-21-16)19-11-14-5-6-15(12-19)18(10-14)9-13-3-4-13/h1-2,7,13-15H,3-6,8-12H2.
What are the key properties of 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone?
1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone has a molecular weight of 304.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 156604231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).