(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one

C21H24N4OS — CID 10091184

IUPAC(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12
InChIInChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+
InChIKeyMAHZBQKDIVMHII-OUKQBFOZSA-N
MW380.52 g/mol
LogP4.57
Rot. Bonds4

About (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one

(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one (PubChem CID 10091184) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one
PubChem CID10091184
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one
SMILESCCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12
InChIInChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+
InChIKeyMAHZBQKDIVMHII-OUKQBFOZSA-N
XLogP4.57
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one (CID 10091184) is (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one is CCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12.
What is the InChIKey of (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one?
The InChIKey is MAHZBQKDIVMHII-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-3-17-11-7-8-14-24(17)19(26)13-12-18-20(16-9-5-4-6-10-16)22-21-25(18)23-15(2)27-21/h4-6,9-10,12-13,17H,3,7-8,11,14H2,1-2H3/b13-12+.
What are the key properties of (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one?
(E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one has a molecular weight of 380.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethylpiperidin-1-yl)-3-(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 10091184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).