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

C22H19N3O2S — CID 24505458

IUPAC(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)cs1
InChIInChI=1S/C22H19N3O2S/c1-16-25-20(15-28-16)14-27-21-9-7-17(8-10-21)11-19(12-23)22(26)24-13-18-5-3-2-4-6-18/h2-11,15H,13-14H2,1H3,(H,24,26)/b19-11+
InChIKeyNCFGRAHLIHIKQD-YBFXNURJSA-N
MW389.48 g/mol
LogP4.25
Rot. Bonds7

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

(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 24505458) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID24505458
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)cs1
InChIInChI=1S/C22H19N3O2S/c1-16-25-20(15-28-16)14-27-21-9-7-17(8-10-21)11-19(12-23)22(26)24-13-18-5-3-2-4-6-18/h2-11,15H,13-14H2,1H3,(H,24,26)/b19-11+
InChIKeyNCFGRAHLIHIKQD-YBFXNURJSA-N
XLogP4.25
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.25
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)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24505457
(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 24505513
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
ethyl (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 24505445
N-benzyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043200
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7476837
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 24505458) is (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)cs1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is NCFGRAHLIHIKQD-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-16-25-20(15-28-16)14-27-21-9-7-17(8-10-21)11-19(12-23)22(26)24-13-18-5-3-2-4-6-18/h2-11,15H,13-14H2,1H3,(H,24,26)/b19-11+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 389.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 24505458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).