(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide

C19H16N2O3S2 — CID 29388110

IUPAC(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccs2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S2/c1-12-17(10-13-4-6-15-16(9-13)24-11-23-15)26-19(20-12)21-18(22)7-5-14-3-2-8-25-14/h2-9H,10-11H2,1H3,(H,20,21,22)/b7-5+
InChIKeyBVDHJKGSZYRIGH-FNORWQNLSA-N
MW384.48 g/mol
LogP4.48
Rot. Bonds5

About (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 29388110) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID29388110
Molecular FormulaC19H16N2O3S2
Molecular Weight384.48 g/mol
Exact Mass384.06
IUPAC Name(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2cccs2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S2/c1-12-17(10-13-4-6-15-16(9-13)24-11-23-15)26-19(20-12)21-18(22)7-5-14-3-2-8-25-14/h2-9H,10-11H2,1H3,(H,20,21,22)/b7-5+
InChIKeyBVDHJKGSZYRIGH-FNORWQNLSA-N
XLogP4.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30695111
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
CID 24658343
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 8934605
N-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30695153
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18076773
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-tert-butyl-1,3-thiazol-2-yl]-2-chloroacetamide
CID 141495352

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide (CID 29388110) is (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide is Cc1nc(NC(=O)/C=C/c2cccs2)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BVDHJKGSZYRIGH-FNORWQNLSA-N. The full InChI is InChI=1S/C19H16N2O3S2/c1-12-17(10-13-4-6-15-16(9-13)24-11-23-15)26-19(20-12)21-18(22)7-5-14-3-2-8-25-14/h2-9H,10-11H2,1H3,(H,20,21,22)/b7-5+.
What are the key properties of (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 29388110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).