N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H28N2O3S — CID 110230773

IUPACN-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C26H28N2O3S/c1-3-27-25(30)26(17-20-8-4-5-11-22(20)23-12-7-15-32-23)13-14-28(18-26)24(29)19-9-6-10-21(16-19)31-2/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,27,30)
InChIKeyVGTQTBZGTLYDDW-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.63
Rot. Bonds7

About N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110230773) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110230773
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C26H28N2O3S/c1-3-27-25(30)26(17-20-8-4-5-11-22(20)23-12-7-15-32-23)13-14-28(18-26)24(29)19-9-6-10-21(16-19)31-2/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,27,30)
InChIKeyVGTQTBZGTLYDDW-UHFFFAOYSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxybenzoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231910
(3S)-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92599380
(3R)-1-(cyclopentanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592262
(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579912
(3R)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579913
N-ethyl-1-(2-methoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231946
N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230829
N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230781
1-(cyclobutanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231947
1-(3-methoxybenzoyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231664
N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230757
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609529

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110230773) is N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1.
What is the InChIKey of N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is VGTQTBZGTLYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-3-27-25(30)26(17-20-8-4-5-11-22(20)23-12-7-15-32-23)13-14-28(18-26)24(29)19-9-6-10-21(16-19)31-2/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110230773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).