diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate

C19H29N3O5S — CID 124840544

IUPACdiethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2C[C@@H](C)N(C)C[C@H]2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H29N3O5S/c1-7-26-17(23)14-13(5)15(18(24)27-8-2)28-16(14)20-19(25)22-10-11(3)21(6)9-12(22)4/h11-12H,7-10H2,1-6H3,(H,20,25)/t11-,12-/m1/s1
InChIKeyFYYXKKLOKNZOFL-VXGBXAGGSA-N
MW411.52 g/mol
LogP2.97
Rot. Bonds5

About diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 124840544) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID124840544
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namediethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2C[C@@H](C)N(C)C[C@H]2C)c(C(=O)OCC)c1C
InChIInChI=1S/C19H29N3O5S/c1-7-26-17(23)14-13(5)15(18(24)27-8-2)28-16(14)20-19(25)22-10-11(3)21(6)9-12(22)4/h11-12H,7-10H2,1-6H3,(H,20,25)/t11-,12-/m1/s1
InChIKeyFYYXKKLOKNZOFL-VXGBXAGGSA-N
XLogP2.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate 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

diethyl 5-[[(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 95783452
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903274
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903276
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-(2-hydroxyethoxycarbothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 11537799
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 124840544) is diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)N2C[C@@H](C)N(C)C[C@H]2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is FYYXKKLOKNZOFL-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-7-26-17(23)14-13(5)15(18(24)27-8-2)28-16(14)20-19(25)22-10-11(3)21(6)9-12(22)4/h11-12H,7-10H2,1-6H3,(H,20,25)/t11-,12-/m1/s1.
What are the key properties of diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 411.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[(2R,5R)-2,4,5-trimethylpiperazine-1-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 124840544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).