(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C18H19N5O4S — CID 170911705

IUPAC(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)ccc1O
InChIInChI=1S/C18H19N5O4S/c1-2-27-15-10-12(3-4-14(15)24)9-13(11-19)16(25)20-17-21-22-18(28-17)23-5-7-26-8-6-23/h3-4,9-10,24H,2,5-8H2,1H3,(H,20,21,25)/b13-9-
InChIKeyGBGGEWOHNRFUJT-LCYFTJDESA-N
MW401.45 g/mol
LogP2.02
Rot. Bonds6

About (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170911705) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170911705
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)ccc1O
InChIInChI=1S/C18H19N5O4S/c1-2-27-15-10-12(3-4-14(15)24)9-13(11-19)16(25)20-17-21-22-18(28-17)23-5-7-26-8-6-23/h3-4,9-10,24H,2,5-8H2,1H3,(H,20,21,25)/b13-9-
InChIKeyGBGGEWOHNRFUJT-LCYFTJDESA-N
XLogP2.02
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[4-[(Z)-2-cyano-3-oxo-3-[(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170911547
(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 170911396
3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171333678
2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4809621
(Z)-2-cyano-3-(furan-2-yl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911945
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912337
(Z)-2-cyano-3-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910988
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916753
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911070
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19212509
(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911080

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170911705) is (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCOCC3)s2)ccc1O.
What is the InChIKey of (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is GBGGEWOHNRFUJT-LCYFTJDESA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-2-27-15-10-12(3-4-14(15)24)9-13(11-19)16(25)20-17-21-22-18(28-17)23-5-7-26-8-6-23/h3-4,9-10,24H,2,5-8H2,1H3,(H,20,21,25)/b13-9-.
What are the key properties of (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 401.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).