2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C24H32N4O5S — CID 16618286

IUPAC2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H32N4O5S/c1-17-20(24(31)33-14-13-32-2)23(34-21(17)22(25)30)26-19(29)16-28-10-6-9-27(11-12-28)15-18-7-4-3-5-8-18/h3-5,7-8H,6,9-16H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyJBFXPLFDNBLAOB-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.11
Rot. Bonds10

About 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 16618286) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID16618286
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)sc(C(N)=O)c1C
InChIInChI=1S/C24H32N4O5S/c1-17-20(24(31)33-14-13-32-2)23(34-21(17)22(25)30)26-19(29)16-28-10-6-9-27(11-12-28)15-18-7-4-3-5-8-18/h3-5,7-8H,6,9-16H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyJBFXPLFDNBLAOB-UHFFFAOYSA-N
XLogP2.11
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
ethyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2461245
ethyl 5-carbamoyl-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 17376706
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2612686
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
methyl 5-carbamoyl-2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17381544
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
ethyl 2-[[2-(3-anilinopyrrolidin-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 154858642
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 16618286) is 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)CN2CCCN(Cc3ccccc3)CC2)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is JBFXPLFDNBLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-17-20(24(31)33-14-13-32-2)23(34-21(17)22(25)30)26-19(29)16-28-10-6-9-27(11-12-28)15-18-7-4-3-5-8-18/h3-5,7-8H,6,9-16H2,1-2H3,(H2,25,30)(H,26,29).
What are the key properties of 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 16618286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).