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

C25H26N2O3S — CID 110230757

IUPACN-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C25H26N2O3S/c1-26-24(29)25(16-19-8-5-6-11-21(19)22-12-7-15-31-22)13-14-27(18-25)23(28)17-30-20-9-3-2-4-10-20/h2-12,15H,13-14,16-18H2,1H3,(H,26,29)
InChIKeyIBQJNFIUCVBBTI-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.00
Rot. Bonds7

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

N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110230757) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID110230757
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C25H26N2O3S/c1-26-24(29)25(16-19-8-5-6-11-21(19)22-12-7-15-31-22)13-14-27(18-25)23(28)17-30-20-9-3-2-4-10-20/h2-12,15H,13-14,16-18H2,1H3,(H,26,29)
InChIKeyIBQJNFIUCVBBTI-UHFFFAOYSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609749
(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92552135
(3S)-N-methyl-1-(2-pyridin-2-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609438
(3R)-1-[2-(methanesulfonamido)acetyl]-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 95850933
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609418
(3R)-N-methyl-1-[(2S)-oxolane-2-carbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609702
1-(3-methoxybenzoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231910
N-ethyl-1-(2-methoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231946
1-(2-phenoxyacetyl)-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231275
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583432
N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
CID 110231925
(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579912

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110230757) is N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IBQJNFIUCVBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-26-24(29)25(16-19-8-5-6-11-21(19)22-12-7-15-31-22)13-14-27(18-25)23(28)17-30-20-9-3-2-4-10-20/h2-12,15H,13-14,16-18H2,1H3,(H,26,29).
What are the key properties of N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110230757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).