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

C21H24ClN3O4S — CID 55552889

IUPACmethyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)sc(C)c1C
InChIInChI=1S/C21H24ClN3O4S/c1-13-14(2)30-19(18(13)21(28)29-3)23-17(26)12-24-8-10-25(11-9-24)20(27)15-4-6-16(22)7-5-15/h4-7H,8-12H2,1-3H3,(H,23,26)
InChIKeyXAMSJIZQLJAXMF-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.20
Rot. Bonds5

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

methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 55552889) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID55552889
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Namemethyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)sc(C)c1C
InChIInChI=1S/C21H24ClN3O4S/c1-13-14(2)30-19(18(13)21(28)29-3)23-17(26)12-24-8-10-25(11-9-24)20(27)15-4-6-16(22)7-5-15/h4-7H,8-12H2,1-3H3,(H,23,26)
InChIKeyXAMSJIZQLJAXMF-UHFFFAOYSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22198458
N-(4-chlorophenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 35125248
methyl 2-[[2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 60510846
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 45361885
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 45042437
methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22196672
dimethyl 5-[3-(4-benzoyl-1,4-diazepan-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 30807707
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 55552889) is methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XAMSJIZQLJAXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-13-14(2)30-19(18(13)21(28)29-3)23-17(26)12-24-8-10-25(11-9-24)20(27)15-4-6-16(22)7-5-15/h4-7H,8-12H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 55552889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).