(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H26N6O2S — CID 46260207

IUPAC(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccccc2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1
InChIInChI=1S/C24H26N6O2S/c1-17-9-12-29(13-10-17)24-27-30-21(25)20(22(31)26-23(30)33-24)16-18-6-5-11-28(18)14-15-32-19-7-3-2-4-8-19/h2-8,11,16-17,25H,9-10,12-15H2,1H3/b20-16+,25-21-
InChIKeyXRWNVMNRFBHSTG-FTORQHCPSA-N
MW462.58 g/mol
LogP3.88
Rot. Bonds5

About (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260207) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46260207
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccccc2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1
InChIInChI=1S/C24H26N6O2S/c1-17-9-12-29(13-10-17)24-27-30-21(25)20(22(31)26-23(30)33-24)16-18-6-5-11-28(18)14-15-32-19-7-3-2-4-8-19/h2-8,11,16-17,25H,9-10,12-15H2,1H3/b20-16+,25-21-
InChIKeyXRWNVMNRFBHSTG-FTORQHCPSA-N
XLogP3.88
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(4-methylpiperidin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260208
(6E)-6-[[1-[2-(4-ethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260080
(6E)-6-[[1-[2-(3,4-dimethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260071
(6Z)-5-imino-6-[[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrol-2-yl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057642
(6Z)-2-cyclohexyl-5-imino-6-[[1-[2-(2-prop-2-enylphenoxy)ethyl]pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6144109
(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259936
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252443
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260196
(6E)-6-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253059
5-imino-6-[[2-methyl-1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4527104
(6Z)-6-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081

Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260207) is (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2CCOc2ccccc2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1.
What is the InChIKey of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XRWNVMNRFBHSTG-FTORQHCPSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-17-9-12-29(13-10-17)24-27-30-21(25)20(22(31)26-23(30)33-24)16-18-6-5-11-28(18)14-15-32-19-7-3-2-4-8-19/h2-8,11,16-17,25H,9-10,12-15H2,1H3/b20-16+,25-21-.
What are the key properties of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 462.58 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[1-(2-phenoxyethyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).