N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C25H28N4O4S — CID 41190713

IUPACN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nccn3C)cc1)O[C@H](C)C2
InChIInChI=1S/C25H28N4O4S/c1-4-32-21-12-18-11-16(2)33-22(18)13-19(21)14-27-24(31)17-5-7-20(8-6-17)28-23(30)15-34-25-26-9-10-29(25)3/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyOCRCONRZFQBXJE-MRXNPFEDSA-N
MW480.59 g/mol
LogP3.80
Rot. Bonds9

About N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 41190713) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID41190713
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nccn3C)cc1)O[C@H](C)C2
InChIInChI=1S/C25H28N4O4S/c1-4-32-21-12-18-11-16(2)33-22(18)13-19(21)14-27-24(31)17-5-7-20(8-6-17)28-23(30)15-34-25-26-9-10-29(25)3/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyOCRCONRZFQBXJE-MRXNPFEDSA-N
XLogP3.80
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide with MolForge

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Related Compounds

N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2H-benzotriazole-5-carboxamide
CID 18126153
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9400447
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
5-bromo-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pyridine-3-carboxamide
CID 9398342
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 9401671
ethyl N-[3-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylcarbamoyl]phenyl]carbamate
CID 9401560
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 39945277
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9399027
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 39966605
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112798267

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 41190713) is N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is CCOc1cc2c(cc1CNC(=O)c1ccc(NC(=O)CSc3nccn3C)cc1)O[C@H](C)C2.
What is the InChIKey of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is OCRCONRZFQBXJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-32-21-12-18-11-16(2)33-22(18)13-19(21)14-27-24(31)17-5-7-20(8-6-17)28-23(30)15-34-25-26-9-10-29(25)3/h5-10,12-13,16H,4,11,14-15H2,1-3H3,(H,27,31)(H,28,30)/t16-/m1/s1.
What are the key properties of N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 41190713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).