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

C27H31N3O4S — CID 22194951

IUPACmethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-19-4-6-20(7-5-19)16-29-12-14-30(15-13-29)17-24(31)28-26-25(27(32)34-3)23(18-35-26)21-8-10-22(33-2)11-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,31)
InChIKeyWBLODBFZQHAQOV-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.28
Rot. Bonds8

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

methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22194951) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22194951
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Namemethyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-19-4-6-20(7-5-19)16-29-12-14-30(15-13-29)17-24(31)28-26-25(27(32)34-3)23(18-35-26)21-8-10-22(33-2)11-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,31)
InChIKeyWBLODBFZQHAQOV-UHFFFAOYSA-N
XLogP4.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
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-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199509
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22199805
methyl 2-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22198293
ethyl 4-(4-methoxyphenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 16576263
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
methyl 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22194951) is methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CN1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WBLODBFZQHAQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-19-4-6-20(7-5-19)16-29-12-14-30(15-13-29)17-24(31)28-26-25(27(32)34-3)23(18-35-26)21-8-10-22(33-2)11-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,31).
What are the key properties of methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22194951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).