11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one

C21H23N3O3S — CID 110130746

IUPAC11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one
SMILESCc1ncsc1C(=O)N1CCOC2(CC=CCN(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C21H23N3O3S/c1-16-18(28-15-22-16)19(25)24-11-12-27-21(14-24)9-5-6-10-23(20(21)26)13-17-7-3-2-4-8-17/h2-8,15H,9-14H2,1H3
InChIKeyWDXLRQZVJDFMOT-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.65
Rot. Bonds3

About 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one

11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one (PubChem CID 110130746) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one.

Molecular Properties

Compound Name11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one
PubChem CID110130746
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one
SMILESCc1ncsc1C(=O)N1CCOC2(CC=CCN(Cc3ccccc3)C2=O)C1
InChIInChI=1S/C21H23N3O3S/c1-16-18(28-15-22-16)19(25)24-11-12-27-21(14-24)9-5-6-10-23(20(21)26)13-17-7-3-2-4-8-17/h2-8,15H,9-14H2,1H3
InChIKeyWDXLRQZVJDFMOT-UHFFFAOYSA-N
XLogP2.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one?
The IUPAC name of 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one (CID 110130746) is 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one.
What is the SMILES notation for 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one?
The canonical SMILES for 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one is Cc1ncsc1C(=O)N1CCOC2(CC=CCN(Cc3ccccc3)C2=O)C1.
What is the InChIKey of 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one?
The InChIKey is WDXLRQZVJDFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-16-18(28-15-22-16)19(25)24-11-12-27-21(14-24)9-5-6-10-23(20(21)26)13-17-7-3-2-4-8-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one?
11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one has a molecular weight of 397.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4-(4-methyl-1,3-thiazole-5-carbonyl)-1-oxa-4,11-diazaspiro[5.6]dodec-8-en-12-one is sourced from PubChem (CID 110130746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).