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

C22H27ClN4O4S — CID 17378557

IUPACethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C22H27ClN4O4S/c1-3-31-22(30)18-14(2)19(20(24)29)32-21(18)25-17(28)13-27-10-8-26(9-11-27)12-15-4-6-16(23)7-5-15/h4-7H,3,8-13H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyWUXCSPDDYJXNDU-UHFFFAOYSA-N
MW479.00 g/mol
LogP2.74
Rot. Bonds8

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

ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17378557) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17378557
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Nameethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C22H27ClN4O4S/c1-3-31-22(30)18-14(2)19(20(24)29)32-21(18)25-17(28)13-27-10-8-26(9-11-27)12-15-4-6-16(23)7-5-15/h4-7H,3,8-13H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyWUXCSPDDYJXNDU-UHFFFAOYSA-N
XLogP2.74
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16618286
ethyl 5-carbamoyl-2-[[2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 22196672
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 16554919
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
diethyl 5-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22194456
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
methyl 5-carbamoyl-2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17381544
ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 154858642

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17378557) is ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is WUXCSPDDYJXNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-3-31-22(30)18-14(2)19(20(24)29)32-21(18)25-17(28)13-27-10-8-26(9-11-27)12-15-4-6-16(23)7-5-15/h4-7H,3,8-13H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 479.00 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17378557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).