5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one

C23H24N4O3S — CID 75202044

IUPAC5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)C1(CCOCC1)C(=O)N2)N1CCC(=Cc2cscn2)CC1
InChIInChI=1S/C23H24N4O3S/c28-20(27-7-3-16(4-8-27)11-18-14-31-15-25-18)2-1-17-12-19-21(24-13-17)26-22(29)23(19)5-9-30-10-6-23/h1-2,11-15H,3-10H2,(H,24,26,29)/b2-1+
InChIKeyLTSWRKONVTYLDX-OWOJBTEDSA-N
MW436.54 g/mol
LogP3.26
Rot. Bonds3

About 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one

5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one (PubChem CID 75202044) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one.

Molecular Properties

Compound Name5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one
PubChem CID75202044
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)C1(CCOCC1)C(=O)N2)N1CCC(=Cc2cscn2)CC1
InChIInChI=1S/C23H24N4O3S/c28-20(27-7-3-16(4-8-27)11-18-14-31-15-25-18)2-1-17-12-19-21(24-13-17)26-22(29)23(19)5-9-30-10-6-23/h1-2,11-15H,3-10H2,(H,24,26,29)/b2-1+
InChIKeyLTSWRKONVTYLDX-OWOJBTEDSA-N
XLogP3.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one?
The IUPAC name of 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one (CID 75202044) is 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one.
What is the SMILES notation for 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one?
The canonical SMILES for 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one is O=C(/C=C/c1cnc2c(c1)C1(CCOCC1)C(=O)N2)N1CCC(=Cc2cscn2)CC1.
What is the InChIKey of 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one?
The InChIKey is LTSWRKONVTYLDX-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H24N4O3S/c28-20(27-7-3-16(4-8-27)11-18-14-31-15-25-18)2-1-17-12-19-21(24-13-17)26-22(29)23(19)5-9-30-10-6-23/h1-2,11-15H,3-10H2,(H,24,26,29)/b2-1+.
What are the key properties of 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one?
5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one has a molecular weight of 436.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-oxo-3-[4-(1,3-thiazol-4-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-oxane]-2-one is sourced from PubChem (CID 75202044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).