(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H23N3O4S2 — CID 6551128

IUPAC(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)c3cccs3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H23N3O4S2/c23-18-16-13-3-4-14(12-13)17(16)19(24)22(18)10-7-20-5-8-21(9-6-20)28(25,26)15-2-1-11-27-15/h1-4,11,13-14,16-17H,5-10,12H2/t13-,14+,16-,17-/m0/s1
InChIKeyLTMBYOBNFLPETK-FSDCSDTHSA-N
MW421.54 g/mol
LogP0.86
Rot. Bonds5

About (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6551128) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6551128
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)c3cccs3)CC1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H23N3O4S2/c23-18-16-13-3-4-14(12-13)17(16)19(24)22(18)10-7-20-5-8-21(9-6-20)28(25,26)15-2-1-11-27-15/h1-4,11,13-14,16-17H,5-10,12H2/t13-,14+,16-,17-/m0/s1
InChIKeyLTMBYOBNFLPETK-FSDCSDTHSA-N
XLogP0.86
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389432
2-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870411
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
(1R,2S,6S,7S)-4-[2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51663544
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
2-[4-[6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121053278
1-[2-(2-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110601997
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
1-thiophen-2-ylsulfonylpiperidine
CID 765823
1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442
4-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 17175016

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6551128) is (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCN(S(=O)(=O)c3cccs3)CC1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LTMBYOBNFLPETK-FSDCSDTHSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c23-18-16-13-3-4-14(12-13)17(16)19(24)22(18)10-7-20-5-8-21(9-6-20)28(25,26)15-2-1-11-27-15/h1-4,11,13-14,16-17H,5-10,12H2/t13-,14+,16-,17-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.54 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6551128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).