(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H28N2O2S — CID 92579912

IUPAC(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C26H28N2O2S/c1-19(2)27-25(30)26(14-15-28(18-26)24(29)20-9-4-3-5-10-20)17-21-11-6-7-12-22(21)23-13-8-16-31-23/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,27,30)/t26-/m1/s1
InChIKeyOKGUFKLIIIZCAT-AREMUKBSSA-N
MW432.59 g/mol
LogP5.01
Rot. Bonds6

About (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579912) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92579912
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C26H28N2O2S/c1-19(2)27-25(30)26(14-15-28(18-26)24(29)20-9-4-3-5-10-20)17-21-11-6-7-12-22(21)23-13-8-16-31-23/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,27,30)/t26-/m1/s1
InChIKeyOKGUFKLIIIZCAT-AREMUKBSSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579913
N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230829
(3R)-1-propanoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585183
(3R)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580035
N-propan-2-yl-1-(pyrazine-2-carbonyl)-4-[(2-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083596
N-ethyl-1-(3-methoxybenzoyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230773
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609529
(3R)-1-(oxan-4-yl)-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579684
1-(3-methoxybenzoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231910
(3R)-1-(3,3-dimethylbutanoyl)-N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92552135
(3R)-1-(cyclopentanecarbonyl)-N-ethyl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592262
N-methyl-1-(2-phenoxyacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230757

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579912) is (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OKGUFKLIIIZCAT-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-19(2)27-25(30)26(14-15-28(18-26)24(29)20-9-4-3-5-10-20)17-21-11-6-7-12-22(21)23-13-8-16-31-23/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,27,30)/t26-/m1/s1.
What are the key properties of (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).