(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C22H26N4O3S — CID 19227203

IUPAC(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-3-4-5-6-11-29-18-10-7-15(13-19(18)28-2)12-17(14-23)20(27)24-22-26-25-21(30-22)16-8-9-16/h7,10,12-13,16H,3-6,8-9,11H2,1-2H3,(H,24,26,27)/b17-12+
InChIKeyYDZZWOHMICHUGW-SFQUDFHCSA-N
MW426.54 g/mol
LogP4.93
Rot. Bonds11

About (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19227203) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID19227203
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-3-4-5-6-11-29-18-10-7-15(13-19(18)28-2)12-17(14-23)20(27)24-22-26-25-21(30-22)16-8-9-16/h7,10,12-13,16H,3-6,8-9,11H2,1-2H3,(H,24,26,27)/b17-12+
InChIKeyYDZZWOHMICHUGW-SFQUDFHCSA-N
XLogP4.93
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227220
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 170910587
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19195472
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
CID 163342844

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19227203) is (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(C3CC3)s2)cc1OC.
What is the InChIKey of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is YDZZWOHMICHUGW-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-4-5-6-11-29-18-10-7-15(13-19(18)28-2)12-17(14-23)20(27)24-22-26-25-21(30-22)16-8-9-16/h7,10,12-13,16H,3-6,8-9,11H2,1-2H3,(H,24,26,27)/b17-12+.
What are the key properties of (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 426.54 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19227203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).