2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H14N6O3S2 — CID 171333627

IUPAC2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4nccs4)cc3)nc2s1
InChIInChI=1S/C20H14N6O3S2/c1-12-25-26-17(27)9-15(23-20(26)31-12)11-29-16-4-2-13(3-5-16)8-14(10-21)18(28)24-19-22-6-7-30-19/h2-9H,11H2,1H3,(H,22,24,28)
InChIKeyZJBDIRJFEZVMGN-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.04
Rot. Bonds6

About 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 171333627) has the molecular formula C20H14N6O3S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID171333627
Molecular FormulaC20H14N6O3S2
Molecular Weight450.51 g/mol
Exact Mass450.06
IUPAC Name2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4nccs4)cc3)nc2s1
InChIInChI=1S/C20H14N6O3S2/c1-12-25-26-17(27)9-15(23-20(26)31-12)11-29-16-4-2-13(3-5-16)8-14(10-21)18(28)24-19-22-6-7-30-19/h2-9H,11H2,1H3,(H,22,24,28)
InChIKeyZJBDIRJFEZVMGN-UHFFFAOYSA-N
XLogP3.04
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910557
2-cyano-3-[4-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333600
2-cyano-3-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333654
(Z)-2-cyano-3-[4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910198
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505457
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(Z)-3-[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913526
(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913456
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 171333627) is 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4nccs4)cc3)nc2s1.
What is the InChIKey of 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ZJBDIRJFEZVMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3S2/c1-12-25-26-17(27)9-15(23-20(26)31-12)11-29-16-4-2-13(3-5-16)8-14(10-21)18(28)24-19-22-6-7-30-19/h2-9H,11H2,1H3,(H,22,24,28).
What are the key properties of 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).