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

C22H18N6O4S — CID 171333654

IUPAC2-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
SMILESCCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4cc(C)on4)cc3)nc2s1
InChIInChI=1S/C22H18N6O4S/c1-3-19-26-28-20(29)10-16(24-22(28)33-19)12-31-17-6-4-14(5-7-17)9-15(11-23)21(30)25-18-8-13(2)32-27-18/h4-10H,3,12H2,1-2H3,(H,25,27,30)
InChIKeyLZUNPSMBVFKYDJ-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 171333654) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171333654
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC Name2-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
SMILESCCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4cc(C)on4)cc3)nc2s1
InChIInChI=1S/C22H18N6O4S/c1-3-19-26-28-20(29)10-16(24-22(28)33-19)12-31-17-6-4-14(5-7-17)9-15(11-23)21(30)25-18-8-13(2)32-27-18/h4-10H,3,12H2,1-2H3,(H,25,27,30)
InChIKeyLZUNPSMBVFKYDJ-UHFFFAOYSA-N
XLogP3.13
TPSA135.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.13
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'}

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Related Compounds

(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
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-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
(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
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916513
2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 46258224
2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333285
N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]butanamide
CID 20874244
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916504
2-cyano-3-[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333277
(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-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170916109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn2c(=O)cc(COc3ccc(C=C(C#N)C(=O)Nc4cc(C)on4)cc3)nc2s1.
What is the InChIKey of 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?
The InChIKey is LZUNPSMBVFKYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-3-19-26-28-20(29)10-16(24-22(28)33-19)12-31-17-6-4-14(5-7-17)9-15(11-23)21(30)25-18-8-13(2)32-27-18/h4-10H,3,12H2,1-2H3,(H,25,27,30).
What are the key properties of 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?
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 has a molecular weight of 462.49 g/mol, XLogP of 3.13, 7 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-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 is sourced from PubChem (CID 171333654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).