5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one

C25H28N4O3S — CID 163813996

IUPAC5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESC=C[C@H](C)/C(=C\C=C(/C)N1CCC2(COC2)C1)c1ccc2c(cnn2C2=CC(=O)NS2=O)c1
InChIInChI=1S/C25H28N4O3S/c1-4-17(2)21(7-5-18(3)28-10-9-25(14-28)15-32-16-25)19-6-8-22-20(11-19)13-26-29(22)24-12-23(30)27-33(24)31/h4-8,11-13,17H,1,9-10,14-16H2,2-3H3,(H,27,30)/b18-5+,21-7+/t17-,33?/m0/s1
InChIKeyNPTBTMXWIRILAD-MZKWINSGSA-N
MW464.59 g/mol
LogP3.46
Rot. Bonds6

About 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one

5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one (PubChem CID 163813996) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one
PubChem CID163813996
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one
SMILESC=C[C@H](C)/C(=C\C=C(/C)N1CCC2(COC2)C1)c1ccc2c(cnn2C2=CC(=O)NS2=O)c1
InChIInChI=1S/C25H28N4O3S/c1-4-17(2)21(7-5-18(3)28-10-9-25(14-28)15-32-16-25)19-6-8-22-20(11-19)13-26-29(22)24-12-23(30)27-33(24)31/h4-8,11-13,17H,1,9-10,14-16H2,2-3H3,(H,27,30)/b18-5+,21-7+/t17-,33?/m0/s1
InChIKeyNPTBTMXWIRILAD-MZKWINSGSA-N
XLogP3.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The IUPAC name of 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one (CID 163813996) is 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one is C=C[C@H](C)/C(=C\C=C(/C)N1CCC2(COC2)C1)c1ccc2c(cnn2C2=CC(=O)NS2=O)c1.
What is the InChIKey of 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one?
The InChIKey is NPTBTMXWIRILAD-MZKWINSGSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-4-17(2)21(7-5-18(3)28-10-9-25(14-28)15-32-16-25)19-6-8-22-20(11-19)13-26-29(22)24-12-23(30)27-33(24)31/h4-8,11-13,17H,1,9-10,14-16H2,2-3H3,(H,27,30)/b18-5+,21-7+/t17-,33?/m0/s1.
What are the key properties of 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one?
5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 464.59 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S,4E,6E)-3-methyl-7-(2-oxa-7-azaspiro[3.4]octan-7-yl)octa-1,4,6-trien-4-yl]indazol-1-yl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 163813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).