(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H25N3O3S — CID 92605196

IUPAC(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2c(C)noc2C)C1
InChIInChI=1S/C23H25N3O3S/c1-15-20(16(2)29-25-15)21(27)26-11-10-23(14-26,22(28)24-3)13-17-6-8-18(9-7-17)19-5-4-12-30-19/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyNDYUNNFFNGPKAB-QHCPKHFHSA-N
MW423.54 g/mol
LogP3.84
Rot. Bonds5

About (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92605196) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92605196
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2c(C)noc2C)C1
InChIInChI=1S/C23H25N3O3S/c1-15-20(16(2)29-25-15)21(27)26-11-10-23(14-26,22(28)24-3)13-17-6-8-18(9-7-17)19-5-4-12-30-19/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKeyNDYUNNFFNGPKAB-QHCPKHFHSA-N
XLogP3.84
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92605188
(3S)-1-[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609645
1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231207
N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232378
(3R)-N-methyl-1-(pyridine-3-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609519
(3S)-N-methyl-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583392
(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586365
1-(cyclohexanecarbonyl)-N-methyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083763
(3R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-methyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92594863
(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-ethyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592364
(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 136891282
1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231239

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92605196) is (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2c(C)noc2C)C1.
What is the InChIKey of (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is NDYUNNFFNGPKAB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-20(16(2)29-25-15)21(27)26-11-10-23(14-26,22(28)24-3)13-17-6-8-18(9-7-17)19-5-4-12-30-19/h4-9,12H,10-11,13-14H2,1-3H3,(H,24,28)/t23-/m0/s1.
What are the key properties of (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92605196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).