(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C24H22N4O5S — CID 170916285

IUPAC(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nccs2)ccc1OCCOc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H22N4O5S/c1-16(29)27-19-4-6-20(7-5-19)32-10-11-33-21-8-3-17(14-22(21)31-2)13-18(15-25)23(30)28-24-26-9-12-34-24/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)(H,26,28,30)/b18-13-
InChIKeyXTHQOTUXIKQUFJ-AQTBWJFISA-N
MW478.53 g/mol
LogP4.11
Rot. Bonds10

About (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170916285) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170916285
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nccs2)ccc1OCCOc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H22N4O5S/c1-16(29)27-19-4-6-20(7-5-19)32-10-11-33-21-8-3-17(14-22(21)31-2)13-18(15-25)23(30)28-24-26-9-12-34-24/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)(H,26,28,30)/b18-13-
InChIKeyXTHQOTUXIKQUFJ-AQTBWJFISA-N
XLogP4.11
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 171333241
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916045
(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)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3,5-dimethoxyphenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916228
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
(Z)-2-cyano-3-[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916772

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170916285) is (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nccs2)ccc1OCCOc1ccc(NC(C)=O)cc1.
What is the InChIKey of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is XTHQOTUXIKQUFJ-AQTBWJFISA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-16(29)27-19-4-6-20(7-5-19)32-10-11-33-21-8-3-17(14-22(21)31-2)13-18(15-25)23(30)28-24-26-9-12-34-24/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)(H,26,28,30)/b18-13-.
What are the key properties of (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 478.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).