1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H28N2O3S — CID 110230820

IUPAC1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(Cc3ccccc3-c3cccs3)(C(N)=O)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-31-21-11-8-19(9-12-21)10-13-24(29)28-15-14-26(18-28,25(27)30)17-20-5-2-3-6-22(20)23-7-4-16-32-23/h2-9,11-12,16H,10,13-15,17-18H2,1H3,(H2,27,30)
InChIKeyHZWCFGKCTZNEMB-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.30
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110230820) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110230820
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCC(=O)N2CCC(Cc3ccccc3-c3cccs3)(C(N)=O)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-31-21-11-8-19(9-12-21)10-13-24(29)28-15-14-26(18-28,25(27)30)17-20-5-2-3-6-22(20)23-7-4-16-32-23/h2-9,11-12,16H,10,13-15,17-18H2,1H3,(H2,27,30)
InChIKeyHZWCFGKCTZNEMB-UHFFFAOYSA-N
XLogP4.30
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(3-methoxyphenyl)acetyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92599273
(3R)-1-[2-(4-methoxyphenyl)acetyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92595440
(3S)-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92599380
3-[[2-(2-fluorophenyl)phenyl]methyl]-1-(3-phenylpropanoyl)pyrrolidine-3-carboxamide
CID 110231021
N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230757
(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92552135
N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230773
1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231207
1-(2-phenoxyacetyl)-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231275
(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92593612
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
N-ethyl-1-(2-methoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231946

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110230820) is 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is COc1ccc(CCC(=O)N2CCC(Cc3ccccc3-c3cccs3)(C(N)=O)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is HZWCFGKCTZNEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-31-21-11-8-19(9-12-21)10-13-24(29)28-15-14-26(18-28,25(27)30)17-20-5-2-3-6-22(20)23-7-4-16-32-23/h2-9,11-12,16H,10,13-15,17-18H2,1H3,(H2,27,30).
What are the key properties of 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propanoyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110230820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).