(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C23H21N3O4S — CID 170912782

IUPAC(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1OCCCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H21N3O4S/c1-28-20-5-2-3-6-21(20)30-13-4-12-29-19-9-7-17(8-10-19)15-18(16-24)22(27)26-23-25-11-14-31-23/h2-3,5-11,14-15H,4,12-13H2,1H3,(H,25,26,27)/b18-15-
InChIKeyHRDUEGJQAOKDCP-SDXDJHTJSA-N
MW435.51 g/mol
LogP4.55
Rot. Bonds10

About (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170912782) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID170912782
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccccc1OCCCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H21N3O4S/c1-28-20-5-2-3-6-21(20)30-13-4-12-29-19-9-7-17(8-10-19)15-18(16-24)22(27)26-23-25-11-14-31-23/h2-3,5-11,14-15H,4,12-13H2,1H3,(H,25,26,27)/b18-15-
InChIKeyHRDUEGJQAOKDCP-SDXDJHTJSA-N
XLogP4.55
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.55
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

(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170916285
(Z)-2-cyano-3-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917387
(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)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 48836700
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332739
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910227
(Z)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 170910585

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170912782) is (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is COc1ccccc1OCCCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is HRDUEGJQAOKDCP-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-28-20-5-2-3-6-21(20)30-13-4-12-29-19-9-7-17(8-10-19)15-18(16-24)22(27)26-23-25-11-14-31-23/h2-3,5-11,14-15H,4,12-13H2,1H3,(H,25,26,27)/b18-15-.
What are the key properties of (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 435.51 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).