N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

C35H38N4O6S — CID 23853076

IUPACN,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3sccc3C)C(C(=O)c3ccc(C)o3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N4O6S/c1-21-15-20-46-33(21)29-28(32(40)27-14-5-22(2)45-27)30(23-6-10-25(43-3)11-7-23)39(31(29)34(41)38-18-16-36-17-19-38)35(42)37-24-8-12-26(44-4)13-9-24/h5-15,20,28-31,36H,16-19H2,1-4H3,(H,37,42)
InChIKeyZYLMGFOAARLBAV-UHFFFAOYSA-N
MW642.78 g/mol
LogP5.65
Rot. Bonds8

About N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide

N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 23853076) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
PubChem CID23853076
Molecular FormulaC35H38N4O6S
Molecular Weight642.78 g/mol
Exact Mass642.25
IUPAC NameN,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3sccc3C)C(C(=O)c3ccc(C)o3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N4O6S/c1-21-15-20-46-33(21)29-28(32(40)27-14-5-22(2)45-27)30(23-6-10-25(43-3)11-7-23)39(31(29)34(41)38-18-16-36-17-19-38)35(42)37-24-8-12-26(44-4)13-9-24/h5-15,20,28-31,36H,16-19H2,1-4H3,(H,37,42)
InChIKeyZYLMGFOAARLBAV-UHFFFAOYSA-N
XLogP5.65
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(2-methoxyacetyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
CID 23731947
4-[1-(cyclohexanecarbonyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
CID 23857525
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)-2-(3-methylphenyl)-5-(piperazine-1-carbonyl)-4-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23799981
2-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide
CID 23791427
1-(cyclobutanecarbonyl)-4-(5-methylfuran-2-carbonyl)-3,5-bis(3-methylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 23799081
1-benzoyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-phenylpyrrolidine-2-carboxamide
CID 23791047
N-[4-[4-(2,5-dimethylthiophene-3-carbonyl)-5-(4-fluorophenyl)-1-(2-methoxyacetyl)-2-(piperazine-1-carbonyl)pyrrolidin-3-yl]phenyl]acetamide
CID 23852758
4-[1-(cyclohexanecarbonyl)-3-(2,5-dimethylfuran-3-carbonyl)-4-(4-methoxyphenyl)-5-(piperazine-1-carbonyl)pyrrolidin-2-yl]benzonitrile
CID 23883202
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
[4-(4-tert-butylphenyl)-2-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)-3-(thiophene-2-carbonyl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 23851440

Frequently Asked Questions

What is the IUPAC name of N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide (CID 23853076) is N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2C(C(=O)N3CCNCC3)C(c3sccc3C)C(C(=O)c3ccc(C)o3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is ZYLMGFOAARLBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S/c1-21-15-20-46-33(21)29-28(32(40)27-14-5-22(2)45-27)30(23-6-10-25(43-3)11-7-23)39(31(29)34(41)38-18-16-36-17-19-38)35(42)37-24-8-12-26(44-4)13-9-24/h5-15,20,28-31,36H,16-19H2,1-4H3,(H,37,42).
What are the key properties of N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide?
N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 642.78 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(4-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-4-(3-methylthiophen-2-yl)-5-(piperazine-1-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 23853076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).