ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate

C19H25N3O5S — CID 136875074

IUPACethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(=C(\O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1
InChIInChI=1S/C19H25N3O5S/c1-4-27-16(24)14(15-20-12(3)10-28-15)13(23)9-22-17(25)19(21-18(22)26)7-5-11(2)6-8-19/h10-11,23H,4-9H2,1-3H3,(H,21,26)/b14-13-
InChIKeyHKPDIGHYDLRPQV-YPKPFQOOSA-N
MW407.49 g/mol
LogP2.78
Rot. Bonds5

About ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate

ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate (PubChem CID 136875074) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate
PubChem CID136875074
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Nameethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(=C(\O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1
InChIInChI=1S/C19H25N3O5S/c1-4-27-16(24)14(15-20-12(3)10-28-15)13(23)9-22-17(25)19(21-18(22)26)7-5-11(2)6-8-19/h10-11,23H,4-9H2,1-3H3,(H,21,26)/b14-13-
InChIKeyHKPDIGHYDLRPQV-YPKPFQOOSA-N
XLogP2.78
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate (CID 136875074) is ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate is CCOC(=O)/C(=C(\O)CN1C(=O)NC2(CCC(C)CC2)C1=O)c1nc(C)cs1.
What is the InChIKey of ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate?
The InChIKey is HKPDIGHYDLRPQV-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-4-27-16(24)14(15-20-12(3)10-28-15)13(23)9-22-17(25)19(21-18(22)26)7-5-11(2)6-8-19/h10-11,23H,4-9H2,1-3H3,(H,21,26)/b14-13-.
What are the key properties of ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate?
ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate has a molecular weight of 407.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-4-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)but-2-enoate is sourced from PubChem (CID 136875074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).