(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

C24H23N7O3S2 — CID 170910198

IUPAC(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
SMILESCCc1nn2c(=O)cc(COc3ccc(/C=C(/C#N)C(=O)Nc4nnc(CC(C)C)s4)cc3)nc2s1
InChIInChI=1S/C24H23N7O3S2/c1-4-19-30-31-21(32)11-17(26-24(31)36-19)13-34-18-7-5-15(6-8-18)10-16(12-25)22(33)27-23-29-28-20(35-23)9-14(2)3/h5-8,10-11,14H,4,9,13H2,1-3H3,(H,27,29,33)/b16-10-
InChIKeyIKMCKSDGYRTMLB-YBEGLDIGSA-N
MW521.63 g/mol
LogP3.89
Rot. Bonds9

About (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

(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 (PubChem CID 170910198) has the molecular formula C24H23N7O3S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170910198
Molecular FormulaC24H23N7O3S2
Molecular Weight521.63 g/mol
Exact Mass521.13
IUPAC Name(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
SMILESCCc1nn2c(=O)cc(COc3ccc(/C=C(/C#N)C(=O)Nc4nnc(CC(C)C)s4)cc3)nc2s1
InChIInChI=1S/C24H23N7O3S2/c1-4-19-30-31-21(32)11-17(26-24(31)36-19)13-34-18-7-5-15(6-8-18)10-16(12-25)22(33)27-23-29-28-20(35-23)9-14(2)3/h5-8,10-11,14H,4,9,13H2,1-3H3,(H,27,29,33)/b16-10-
InChIKeyIKMCKSDGYRTMLB-YBEGLDIGSA-N
XLogP3.89
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-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
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
2-cyano-3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171331465
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 11472104
(Z)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912192
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917443
2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171331558
2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 46258224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nn2c(=O)cc(COc3ccc(/C=C(/C#N)C(=O)Nc4nnc(CC(C)C)s4)cc3)nc2s1.
What is the InChIKey of (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?
The InChIKey is IKMCKSDGYRTMLB-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H23N7O3S2/c1-4-19-30-31-21(32)11-17(26-24(31)36-19)13-34-18-7-5-15(6-8-18)10-16(12-25)22(33)27-23-29-28-20(35-23)9-14(2)3/h5-8,10-11,14H,4,9,13H2,1-3H3,(H,27,29,33)/b16-10-.
What are the key properties of (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?
(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 has a molecular weight of 521.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170910198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).