(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C22H22N2O3S — CID 108760597

IUPAC(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2csc(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H22N2O3S/c1-26-19-9-10-20(27-2)17(13-19)8-11-21(25)23-14-18-15-28-22(24-18)12-16-6-4-3-5-7-16/h3-11,13,15H,12,14H2,1-2H3,(H,23,25)/b11-8+
InChIKeyOJSFQGRRQNVWBT-DHZHZOJOSA-N
MW394.50 g/mol
LogP4.08
Rot. Bonds8

About (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 108760597) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID108760597
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2csc(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H22N2O3S/c1-26-19-9-10-20(27-2)17(13-19)8-11-21(25)23-14-18-15-28-22(24-18)12-16-6-4-3-5-7-16/h3-11,13,15H,12,14H2,1-2H3,(H,23,25)/b11-8+
InChIKeyOJSFQGRRQNVWBT-DHZHZOJOSA-N
XLogP4.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxy-5-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 78840707
(E)-3-(2,4-dimethoxyphenyl)-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108770775
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108737693
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108737566
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-methylbenzamide
CID 108737581
(E)-3-(2,5-dimethoxyphenyl)-N-(2-pyridin-4-ylethyl)prop-2-enamide
CID 51058064
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 108737608
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 38283573
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 108760597) is (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCc2csc(Cc3ccccc3)n2)c1.
What is the InChIKey of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is OJSFQGRRQNVWBT-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-19-9-10-20(27-2)17(13-19)8-11-21(25)23-14-18-15-28-22(24-18)12-16-6-4-3-5-7-16/h3-11,13,15H,12,14H2,1-2H3,(H,23,25)/b11-8+.
What are the key properties of (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 394.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108760597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).