methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate

C22H29N3O3S — CID 22199349

IUPACmethyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C22H29N3O3S/c1-5-17-13-18(22(27)28-4)21(29-17)23-20(26)14-24-9-11-25(12-10-24)19-8-6-7-15(2)16(19)3/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,26)
InChIKeyLQHMFSIGVAIACQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate

methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 22199349) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID22199349
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Namemethyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)s1
InChIInChI=1S/C22H29N3O3S/c1-5-17-13-18(22(27)28-4)21(29-17)23-20(26)14-24-9-11-25(12-10-24)19-8-6-7-15(2)16(19)3/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,26)
InChIKeyLQHMFSIGVAIACQ-UHFFFAOYSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195326
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17282588
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
methyl 5-ethyl-2-[[2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195701
methyl 5-ethyl-2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199970
methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 40636242
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469583
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 2473904
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
methyl 3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 5238969
methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 22199349) is methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=O)CN2CCN(c3cccc(C)c3C)CC2)s1.
What is the InChIKey of methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is LQHMFSIGVAIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-5-17-13-18(22(27)28-4)21(29-17)23-20(26)14-24-9-11-25(12-10-24)19-8-6-7-15(2)16(19)3/h6-8,13H,5,9-12,14H2,1-4H3,(H,23,26).
What are the key properties of methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 22199349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).