methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C24H27N3O4S — CID 22196005

IUPACmethyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(Cc2ccco2)CC1
InChIInChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)20-16-32-23(22(20)24(29)30-2)25-21(28)15-27-11-9-26(10-12-27)14-19-4-3-13-31-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyUDAQGBJNMDAGEW-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.86
Rot. Bonds7

About methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 22196005) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID22196005
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(Cc2ccco2)CC1
InChIInChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)20-16-32-23(22(20)24(29)30-2)25-21(28)15-27-11-9-26(10-12-27)14-19-4-3-13-31-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)
InChIKeyUDAQGBJNMDAGEW-UHFFFAOYSA-N
XLogP3.86
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194951
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 2-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17276236
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
methyl 4-(2,5-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22199002
methyl 4-(2,5-dimethylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 22197607
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379663
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 22196005) is methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(Cc2ccco2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is UDAQGBJNMDAGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)20-16-32-23(22(20)24(29)30-2)25-21(28)15-27-11-9-26(10-12-27)14-19-4-3-13-31-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22196005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).