(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

C25H28N6O2S — CID 46260208

IUPAC(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
SMILES[H]/N=C1C(=C\c2cccn2CCOc2cccc(C)c2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1
InChIInChI=1S/C25H28N6O2S/c1-17-8-11-30(12-9-17)25-28-31-22(26)21(23(32)27-24(31)34-25)16-19-6-4-10-29(19)13-14-33-20-7-3-5-18(2)15-20/h3-7,10,15-17,26H,8-9,11-14H2,1-2H3/b21-16+,26-22-
InChIKeyUZFDYKWPHMWXLW-LZKSQXKRSA-N
MW476.61 g/mol
LogP4.18
Rot. Bonds5

About (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

(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 (PubChem CID 46260208) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46260208
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(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
SMILES[H]/N=C1C(=C\c2cccn2CCOc2cccc(C)c2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1
InChIInChI=1S/C25H28N6O2S/c1-17-8-11-30(12-9-17)25-28-31-22(26)21(23(32)27-24(31)34-25)16-19-6-4-10-29(19)13-14-33-20-7-3-5-18(2)15-20/h3-7,10,15-17,26H,8-9,11-14H2,1-2H3/b21-16+,26-22-
InChIKeyUZFDYKWPHMWXLW-LZKSQXKRSA-N
XLogP4.18
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.18
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-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
(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
(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
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(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
(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
5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3603091
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612
5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3810226
(6Z)-5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2037166
5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5032823
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C\c2cccn2CCOc2cccc(C)c2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1.
What is the InChIKey of (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?
The InChIKey is UZFDYKWPHMWXLW-LZKSQXKRSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-17-8-11-30(12-9-17)25-28-31-22(26)21(23(32)27-24(31)34-25)16-19-6-4-10-29(19)13-14-33-20-7-3-5-18(2)15-20/h3-7,10,15-17,26H,8-9,11-14H2,1-2H3/b21-16+,26-22-.
What are the key properties of (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?
(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 has a molecular weight of 476.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46260208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).