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

C32H33N3O3S — CID 22198293

IUPACmethyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33N3O3S/c1-23-13-15-24(16-14-23)27-22-39-31(29(27)32(37)38-2)33-28(36)21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,22,30H,17-21H2,1-2H3,(H,33,36)
InChIKeyWKHZDZGCMQXEPI-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.86
Rot. Bonds8

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

methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 22198293) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID22198293
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Namemethyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H33N3O3S/c1-23-13-15-24(16-14-23)27-22-39-31(29(27)32(37)38-2)33-28(36)21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,22,30H,17-21H2,1-2H3,(H,33,36)
InChIKeyWKHZDZGCMQXEPI-UHFFFAOYSA-N
XLogP5.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
methyl 2-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22196005
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
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
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
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
methyl 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
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-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 22198293) is methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is WKHZDZGCMQXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-23-13-15-24(16-14-23)27-22-39-31(29(27)32(37)38-2)33-28(36)21-34-17-19-35(20-18-34)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,22,30H,17-21H2,1-2H3,(H,33,36).
What are the key properties of methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 22198293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).