(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C23H21N3O2S — CID 24505457

IUPAC(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2)cs1
InChIInChI=1S/C23H21N3O2S/c1-15-5-4-6-16(2)22(15)26-23(27)19(12-24)11-18-7-9-21(10-8-18)28-13-20-14-29-17(3)25-20/h4-11,14H,13H2,1-3H3,(H,26,27)/b19-11+
InChIKeyRSEDWYDEQJFGCR-YBFXNURJSA-N
MW403.51 g/mol
LogP5.19
Rot. Bonds6

About (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 24505457) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID24505457
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2)cs1
InChIInChI=1S/C23H21N3O2S/c1-15-5-4-6-16(2)22(15)26-23(27)19(12-24)11-18-7-9-21(10-8-18)28-13-20-14-29-17(3)25-20/h4-11,14H,13H2,1-3H3,(H,26,27)/b19-11+
InChIKeyRSEDWYDEQJFGCR-YBFXNURJSA-N
XLogP5.19
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505458
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 24505445
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 24542406
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 39773062
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
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
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,6-dimethylphenyl)prop-2-enamide
CID 3980372

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 24505457) is (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2)cs1.
What is the InChIKey of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is RSEDWYDEQJFGCR-YBFXNURJSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-5-4-6-16(2)22(15)26-23(27)19(12-24)11-18-7-9-21(10-8-18)28-13-20-14-29-17(3)25-20/h4-11,14H,13H2,1-3H3,(H,26,27)/b19-11+.
What are the key properties of (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 403.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 24505457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).