N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide

C23H20N2O3S — CID 5098654

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)CCc2ccccc2)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-15-18(13-24)23(25-22(26)10-8-16-5-3-2-4-6-16)29-21(15)12-17-7-9-19-20(11-17)28-14-27-19/h2-7,9,11H,8,10,12,14H2,1H3,(H,25,26)
InChIKeyQYBQRBXPAGISSR-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.82
Rot. Bonds6

About N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide (PubChem CID 5098654) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide
PubChem CID5098654
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide
SMILESCc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)CCc2ccccc2)c1C#N
InChIInChI=1S/C23H20N2O3S/c1-15-18(13-24)23(25-22(26)10-8-16-5-3-2-4-6-16)29-21(15)12-17-7-9-19-20(11-17)28-14-27-19/h2-7,9,11H,8,10,12,14H2,1H3,(H,25,26)
InChIKeyQYBQRBXPAGISSR-UHFFFAOYSA-N
XLogP4.82
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
CID 4227788
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]cyclohexanecarboxamide
CID 5176146
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-phenoxybenzoyl)amino]thiophene-3-carboxylate
CID 4111420
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 115594806
[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid
CID 91377918
5-(1,3-benzodioxol-5-ylmethyl)-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxamide
CID 23960532
3-(1,3-benzodioxol-5-yl)-N-[3-[(3-cyanophenyl)methoxy]phenyl]propanamide
CID 39500255
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
3-(1,3-benzodioxol-5-yl)-N-(2,6-diethylphenyl)propanamide
CID 16574716

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide (CID 5098654) is N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide is Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)CCc2ccccc2)c1C#N.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide?
The InChIKey is QYBQRBXPAGISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15-18(13-24)23(25-22(26)10-8-16-5-3-2-4-6-16)29-21(15)12-17-7-9-19-20(11-17)28-14-27-19/h2-7,9,11H,8,10,12,14H2,1H3,(H,25,26).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide has a molecular weight of 404.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 5098654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).