(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

C25H28N6O2S — CID 46260080

IUPAC(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
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccc(CC)cc2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1
InChIInChI=1S/C25H28N6O2S/c1-2-18-8-10-20(11-9-18)33-16-15-29-14-6-7-19(29)17-21-22(26)31-24(27-23(21)32)34-25(28-31)30-12-4-3-5-13-30/h6-11,14,17,26H,2-5,12-13,15-16H2,1H3/b21-17+,26-22-
InChIKeyOSRFPAVQZCBFER-TYJXCQJSSA-N
MW476.61 g/mol
LogP4.19
Rot. Bonds6

About (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

(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 (PubChem CID 46260080) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46260080
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(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
SMILES[H]/N=C1C(=C\c2cccn2CCOc2ccc(CC)cc2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1
InChIInChI=1S/C25H28N6O2S/c1-2-18-8-10-20(11-9-18)33-16-15-29-14-6-7-19(29)17-21-22(26)31-24(27-23(21)32)34-25(28-31)30-12-4-3-5-13-30/h6-11,14,17,26H,2-5,12-13,15-16H2,1H3/b21-17+,26-22-
InChIKeyOSRFPAVQZCBFER-TYJXCQJSSA-N
XLogP4.19
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C\c2cccn2CCOc2ccc(CC)cc2)/C(=O)N=C2SC(N3CCCCC3)=NN2/1.
What is the InChIKey of (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?
The InChIKey is OSRFPAVQZCBFER-TYJXCQJSSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-2-18-8-10-20(11-9-18)33-16-15-29-14-6-7-19(29)17-21-22(26)31-24(27-23(21)32)34-25(28-31)30-12-4-3-5-13-30/h6-11,14,17,26H,2-5,12-13,15-16H2,1H3/b21-17+,26-22-.
What are the key properties of (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?
(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 has a molecular weight of 476.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46260080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).