3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide

C21H18N2O3S — CID 71960890

IUPAC3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N(Cc1ccsc1)Cc1ccccn1
InChIInChI=1S/C21H18N2O3S/c24-21(7-5-16-4-6-19-20(11-16)26-15-25-19)23(12-17-8-10-27-14-17)13-18-3-1-2-9-22-18/h1-11,14H,12-13,15H2
InChIKeyAZOGOFLQOQNDCV-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.11
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide (PubChem CID 71960890) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
PubChem CID71960890
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N(Cc1ccsc1)Cc1ccccn1
InChIInChI=1S/C21H18N2O3S/c24-21(7-5-16-4-6-19-20(11-16)26-15-25-19)23(12-17-8-10-27-14-17)13-18-3-1-2-9-22-18/h1-11,14H,12-13,15H2
InChIKeyAZOGOFLQOQNDCV-UHFFFAOYSA-N
XLogP4.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 74497350
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
N-(1,3-benzodioxol-5-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 6487075
N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52992580
3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 76878663
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
CID 175764120
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180661
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101568
N-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-2-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 118756509
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)prop-2-enamide
CID 71802026
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide (CID 71960890) is 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)N(Cc1ccsc1)Cc1ccccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide?
The InChIKey is AZOGOFLQOQNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-21(7-5-16-4-6-19-20(11-16)26-15-25-19)23(12-17-8-10-27-14-17)13-18-3-1-2-9-22-18/h1-11,14H,12-13,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide has a molecular weight of 378.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71960890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).