methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H28N2O4S — CID 60565348

IUPACmethyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)CC2CCCO2)sc(C)c1C
InChIInChI=1S/C22H28N2O4S/c1-15-16(2)29-21(20(15)22(26)27-3)23-19(25)14-24(13-18-10-7-11-28-18)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3,(H,23,25)
InChIKeyROCJWVQZEURNEM-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.77
Rot. Bonds8

About methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 60565348) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID60565348
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)CC2CCCO2)sc(C)c1C
InChIInChI=1S/C22H28N2O4S/c1-15-16(2)29-21(20(15)22(26)27-3)23-19(25)14-24(13-18-10-7-11-28-18)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3,(H,23,25)
InChIKeyROCJWVQZEURNEM-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 60514317
methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27652891
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 55995832
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(3-ethylphenyl)acetamide
CID 55840577
2-[benzyl(oxolan-2-ylmethyl)amino]-N-(2-fluorophenyl)acetamide
CID 78899950
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 78899688
N-(1-acetylpiperidin-4-yl)-2-[benzyl(oxolan-2-ylmethyl)amino]acetamide
CID 55995840
3-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-N-cyclopropylbenzamide
CID 55994012
methyl 3-[[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]acetyl]amino]thiophene-2-carboxylate
CID 47537171
2-[benzyl(oxolan-2-ylmethyl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 60565130
methyl 2-[[benzyl(oxolan-2-ylmethyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 60565135
methyl 2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9251420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 60565348) is methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(Cc2ccccc2)CC2CCCO2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ROCJWVQZEURNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-16(2)29-21(20(15)22(26)27-3)23-19(25)14-24(13-18-10-7-11-28-18)12-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzyl(oxolan-2-ylmethyl)amino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 60565348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).