N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide

C22H18N2O4S — CID 8934605

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccs1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O4S/c25-21(10-8-16-4-3-11-29-16)24-18-6-2-1-5-17(18)22(26)23-13-15-7-9-19-20(12-15)28-14-27-19/h1-12H,13-14H2,(H,23,26)(H,24,25)/b10-8+
InChIKeyARRWDKLGXUCYKF-CSKARUKUSA-N
MW406.46 g/mol
LogP4.06
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide (PubChem CID 8934605) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
PubChem CID8934605
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccs1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O4S/c25-21(10-8-16-4-3-11-29-16)24-18-6-2-1-5-17(18)22(26)23-13-15-7-9-19-20(12-15)28-14-27-19/h1-12H,13-14H2,(H,23,26)(H,24,25)/b10-8+
InChIKeyARRWDKLGXUCYKF-CSKARUKUSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
N-benzyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6233590
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 16551611
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
(E)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18076773
N-(2-methylpropyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 18089963
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide (CID 8934605) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide is O=C(/C=C/c1cccs1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?
The InChIKey is ARRWDKLGXUCYKF-CSKARUKUSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-21(10-8-16-4-3-11-29-16)24-18-6-2-1-5-17(18)22(26)23-13-15-7-9-19-20(12-15)28-14-27-19/h1-12H,13-14H2,(H,23,26)(H,24,25)/b10-8+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide has a molecular weight of 406.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 8934605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).