(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C26H27N3O5S — CID 33007716

IUPAC(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(CCCNC(C)=O)cc3)cs2)cc2c1OCCO2
InChIInChI=1S/C26H27N3O5S/c1-17(30)27-11-3-4-18-5-8-20(9-6-18)21-16-35-26(28-21)29-24(31)10-7-19-14-22(32-2)25-23(15-19)33-12-13-34-25/h5-10,14-16H,3-4,11-13H2,1-2H3,(H,27,30)(H,28,29,31)/b10-7+
InChIKeyWQIBVGATNYDTID-JXMROGBWSA-N
MW493.59 g/mol
LogP4.31
Rot. Bonds9

About (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 33007716) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID33007716
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(CCCNC(C)=O)cc3)cs2)cc2c1OCCO2
InChIInChI=1S/C26H27N3O5S/c1-17(30)27-11-3-4-18-5-8-20(9-6-18)21-16-35-26(28-21)29-24(31)10-7-19-14-22(32-2)25-23(15-19)33-12-13-34-25/h5-10,14-16H,3-4,11-13H2,1-2H3,(H,27,30)(H,28,29,31)/b10-7+
InChIKeyWQIBVGATNYDTID-JXMROGBWSA-N
XLogP4.31
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide with MolForge

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Related Compounds

(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108762436
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8534255
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 27993083
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
N-[3-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-4-yl]phenyl]propyl]acetamide
CID 31264374
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8893657
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]hexanamide
CID 55382237
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-aminoacetamide;hydrochloride
CID 119271984
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
(E)-3-(3-fluorophenyl)-N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 9100769
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-4-amino-3-methoxybutanamide;hydrochloride
CID 120587262

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 33007716) is (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(CCCNC(C)=O)cc3)cs2)cc2c1OCCO2.
What is the InChIKey of (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is WQIBVGATNYDTID-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17(30)27-11-3-4-18-5-8-20(9-6-18)21-16-35-26(28-21)29-24(31)10-7-19-14-22(32-2)25-23(15-19)33-12-13-34-25/h5-10,14-16H,3-4,11-13H2,1-2H3,(H,27,30)(H,28,29,31)/b10-7+.
What are the key properties of (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 493.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 33007716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).