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

C20H18N2O5S — CID 30889943

IUPACN-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)c2ccco2)s1
InChIInChI=1S/C20H18N2O5S/c1-22(11-13-12-26-14-5-2-3-6-15(14)27-13)20(24)17-8-9-18(28-17)21-19(23)16-7-4-10-25-16/h2-10,13H,11-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyLABJCFQUOGUNEQ-CYBMUJFWSA-N
MW398.44 g/mol
LogP3.51
Rot. Bonds5

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

N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 30889943) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID30889943
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)c2ccco2)s1
InChIInChI=1S/C20H18N2O5S/c1-22(11-13-12-26-14-5-2-3-6-15(14)27-13)20(24)17-8-9-18(28-17)21-19(23)16-7-4-10-25-16/h2-10,13H,11-12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyLABJCFQUOGUNEQ-CYBMUJFWSA-N
XLogP3.51
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[methyl-[(2-methylphenyl)methyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51331595
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 42918160
N-[5-[methyl-[(1S)-1-phenylethyl]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 32909045
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267
N-[5-[(2,5-dimethylphenyl)-ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55591959
N-[5-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 51330714
N-[5-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 31305744
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 31985390

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide (CID 30889943) is N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NC(=O)c2ccco2)s1.
What is the InChIKey of N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is LABJCFQUOGUNEQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-22(11-13-12-26-14-5-2-3-6-15(14)27-13)20(24)17-8-9-18(28-17)21-19(23)16-7-4-10-25-16/h2-10,13H,11-12H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide?
N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 30889943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).