N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide

C21H19NO3S — CID 98623177

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H19NO3S/c1-14-6-8-15(9-7-14)17-10-11-26-20(17)21(23)22-12-16-13-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyFZPUWXOORIMINY-MRXNPFEDSA-N
MW365.45 g/mol
LogP4.29
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide (PubChem CID 98623177) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
PubChem CID98623177
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C21H19NO3S/c1-14-6-8-15(9-7-14)17-10-11-26-20(17)21(23)22-12-16-13-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyFZPUWXOORIMINY-MRXNPFEDSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388170
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232273
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17486818
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 39769201
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 95147847
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-carboxamide
CID 38212993
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide (CID 98623177) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide is Cc1ccc(-c2ccsc2C(=O)NC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide?
The InChIKey is FZPUWXOORIMINY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-14-6-8-15(9-7-14)17-10-11-26-20(17)21(23)22-12-16-13-24-18-4-2-3-5-19(18)25-16/h2-11,16H,12-13H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide has a molecular weight of 365.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 98623177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).