methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C22H27ClN4O4S — CID 22198458

IUPACmethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H27ClN4O4S/c1-14-18(22(30)31-4)20(32-19(14)21(29)25(2)3)24-17(28)13-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h5-8H,9-13H2,1-4H3,(H,24,28)
InChIKeyWMVMFCRGGKLDGE-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.96
Rot. Bonds6

About methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 22198458) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID22198458
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Namemethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H27ClN4O4S/c1-14-18(22(30)31-4)20(32-19(14)21(29)25(2)3)24-17(28)13-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h5-8H,9-13H2,1-4H3,(H,24,28)
InChIKeyWMVMFCRGGKLDGE-UHFFFAOYSA-N
XLogP2.96
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198360
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199796
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
methyl 2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55552889
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 22198458) is methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is WMVMFCRGGKLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-14-18(22(30)31-4)20(32-19(14)21(29)25(2)3)24-17(28)13-26-9-11-27(12-10-26)16-7-5-15(23)6-8-16/h5-8H,9-13H2,1-4H3,(H,24,28).
What are the key properties of methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 479.00 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 22198458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).