N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H20N4O3S — CID 31985102

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C23H20N4O3S/c1-26(14-17-15-29-18-10-5-6-11-19(18)30-17)23(28)21-24-22(20-12-7-13-31-20)27(25-21)16-8-3-2-4-9-16/h2-13,17H,14-15H2,1H3/t17-/m1/s1
InChIKeyQIPFMQKXARLQPZ-QGZVFWFLSA-N
MW432.51 g/mol
LogP3.91
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 31985102) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID31985102
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C23H20N4O3S/c1-26(14-17-15-29-18-10-5-6-11-19(18)30-17)23(28)21-24-22(20-12-7-13-31-20)27(25-21)16-8-3-2-4-9-16/h2-13,17H,14-15H2,1H3/t17-/m1/s1
InChIKeyQIPFMQKXARLQPZ-QGZVFWFLSA-N
XLogP3.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55514025
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937713
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
N,N-bis(2-cyanoethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 47786385
N-methyl-N-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 97352348
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 6224199

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 31985102) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is QIPFMQKXARLQPZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-26(14-17-15-29-18-10-5-6-11-19(18)30-17)23(28)21-24-22(20-12-7-13-31-20)27(25-21)16-8-3-2-4-9-16/h2-13,17H,14-15H2,1H3/t17-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 31985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).