diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H31N3O5S — CID 31992939

IUPACdiethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H31N3O5S/c1-6-31-22(28)19-17(5)20(23(29)32-7-2)33-21(19)25-24(30)27-13-11-26(12-14-27)18-10-8-9-15(3)16(18)4/h8-10H,6-7,11-14H2,1-5H3,(H,25,30)
InChIKeyFNOBOIHLBTVWMF-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.38
Rot. Bonds6

About diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 31992939) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID31992939
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Namediethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H31N3O5S/c1-6-31-22(28)19-17(5)20(23(29)32-7-2)33-21(19)25-24(30)27-13-11-26(12-14-27)18-10-8-9-15(3)16(18)4/h8-10H,6-7,11-14H2,1-5H3,(H,25,30)
InChIKeyFNOBOIHLBTVWMF-UHFFFAOYSA-N
XLogP4.38
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
CID 108865707
diethyl 3-methyl-5-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19655152
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4,5-dimethyl-2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]thiophene-3-carboxylate
CID 31977270
ethyl 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133209
4-(2,3-dimethylphenyl)-N-thiophen-2-ylpiperazine-1-carboxamide;hydrochloride
CID 108889235
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 31992939) is diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FNOBOIHLBTVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-6-31-22(28)19-17(5)20(23(29)32-7-2)33-21(19)25-24(30)27-13-11-26(12-14-27)18-10-8-9-15(3)16(18)4/h8-10H,6-7,11-14H2,1-5H3,(H,25,30).
What are the key properties of diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 473.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 31992939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).