4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide

C35H36N4O4S — CID 23741857

IUPAC4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)N3CCNCC3)N(C(=O)Nc3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C35H36N4O4S/c1-23-10-14-26(15-11-23)37-35(42)39-31(28-9-6-22-44-28)30(33(40)25-12-16-27(43-2)17-13-25)29(24-7-4-3-5-8-24)32(39)34(41)38-20-18-36-19-21-38/h3-17,22,29-32,36H,18-21H2,1-2H3,(H,37,42)
InChIKeyKTLCVDOWBWJMMQ-UHFFFAOYSA-N
MW608.76 g/mol
LogP5.74
Rot. Bonds7

About 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide

4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 23741857) has the molecular formula C35H36N4O4S and a molecular weight of 608.76 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID23741857
Molecular FormulaC35H36N4O4S
Molecular Weight608.76 g/mol
Exact Mass608.25
IUPAC Name4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCOc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)N3CCNCC3)N(C(=O)Nc3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C35H36N4O4S/c1-23-10-14-26(15-11-23)37-35(42)39-31(28-9-6-22-44-28)30(33(40)25-12-16-27(43-2)17-13-25)29(24-7-4-3-5-8-24)32(39)34(41)38-20-18-36-19-21-38/h3-17,22,29-32,36H,18-21H2,1-2H3,(H,37,42)
InChIKeyKTLCVDOWBWJMMQ-UHFFFAOYSA-N
XLogP5.74
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide (CID 23741857) is 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide is COc1ccc(C(=O)C2C(c3ccccc3)C(C(=O)N3CCNCC3)N(C(=O)Nc3ccc(C)cc3)C2c2cccs2)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is KTLCVDOWBWJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O4S/c1-23-10-14-26(15-11-23)37-35(42)39-31(28-9-6-22-44-28)30(33(40)25-12-16-27(43-2)17-13-25)29(24-7-4-3-5-8-24)32(39)34(41)38-20-18-36-19-21-38/h3-17,22,29-32,36H,18-21H2,1-2H3,(H,37,42).
What are the key properties of 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide?
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 608.76 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 23741857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).