(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C19H19N3O4S3 — CID 18862962

IUPAC(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1NC(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)N3CCCCC3)[C@@H](c3cccs3)[C@@H]12
InChIInChI=1S/C19H19N3O4S3/c23-11(21-6-2-1-3-7-21)9-22-18-15(29-19(22)26)12(10-5-4-8-27-10)13-14(28-18)17(25)20-16(13)24/h4-5,8,12-14H,1-3,6-7,9H2,(H,20,24,25)/t12-,13+,14-/m0/s1
InChIKeyGNXIWFLJHYRKLX-MJBXVCDLSA-N
MW449.58 g/mol
LogP1.86
Rot. Bonds3

About (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 18862962) has the molecular formula C19H19N3O4S3 and a molecular weight of 449.58 g/mol. Its IUPAC name is (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID18862962
Molecular FormulaC19H19N3O4S3
Molecular Weight449.58 g/mol
Exact Mass449.05
IUPAC Name(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1NC(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)N3CCCCC3)[C@@H](c3cccs3)[C@@H]12
InChIInChI=1S/C19H19N3O4S3/c23-11(21-6-2-1-3-7-21)9-22-18-15(29-19(22)26)12(10-5-4-8-27-10)13-14(28-18)17(25)20-16(13)24/h4-5,8,12-14H,1-3,6-7,9H2,(H,20,24,25)/t12-,13+,14-/m0/s1
InChIKeyGNXIWFLJHYRKLX-MJBXVCDLSA-N
XLogP1.86
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

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Related Compounds

4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 21227212
(1S,8R,9S)-4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862974
N-phenyl-2-(5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetamide
CID 21227120
(1R,8R,9R)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19249480
N-(4-chlorophenyl)-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846612
N-(4-chlorophenyl)-2-[(1S,8R,9S)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862890
(9S)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 16636617
(8R)-8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43846692
14-(4-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 18859744
ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 16558397
(1S,8R,9S)-8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 18862966
(8S)-8,11-bis(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16636355

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 18862962) is (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1NC(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)N3CCCCC3)[C@@H](c3cccs3)[C@@H]12.
What is the InChIKey of (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is GNXIWFLJHYRKLX-MJBXVCDLSA-N. The full InChI is InChI=1S/C19H19N3O4S3/c23-11(21-6-2-1-3-7-21)9-22-18-15(29-19(22)26)12(10-5-4-8-27-10)13-14(28-18)17(25)20-16(13)24/h4-5,8,12-14H,1-3,6-7,9H2,(H,20,24,25)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 449.58 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-4-(2-oxo-2-piperidin-1-ylethyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 18862962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).