N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide

C21H18N2O4S — CID 27863807

IUPACN-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N2O4S/c1-23(12-14-4-9-17-18(11-14)27-13-26-17)21(25)15-5-7-16(8-6-15)22-20(24)19-3-2-10-28-19/h2-11H,12-13H2,1H3,(H,22,24)
InChIKeyQEWCILYTBWOMJZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.00
Rot. Bonds5

About N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 27863807) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID27863807
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C21H18N2O4S/c1-23(12-14-4-9-17-18(11-14)27-13-26-17)21(25)15-5-7-16(8-6-15)22-20(24)19-3-2-10-28-19/h2-11H,12-13H2,1H3,(H,22,24)
InChIKeyQEWCILYTBWOMJZ-UHFFFAOYSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[4-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 27839452
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N-methylbenzamide
CID 51190200
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
N-[3-[(4-bromophenyl)methyl-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 32758172
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55822667
N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
CID 34531738
N-(1,3-benzodioxol-5-ylmethyl)-3-(carbamoylamino)-N-methylbenzamide
CID 26444164
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 78794285
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55369025

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 27863807) is N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is QEWCILYTBWOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-23(12-14-4-9-17-18(11-14)27-13-26-17)21(25)15-5-7-16(8-6-15)22-20(24)19-3-2-10-28-19/h2-11H,12-13H2,1H3,(H,22,24).
What are the key properties of N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 27863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).