[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H29N3O2S — CID 126465025

IUPAC[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(C)c(CN2C[C@@H](Sc3ccccn3)C[C@H]2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29N3O2S/c1-17-6-7-18(2)19(13-17)15-26-16-20(29-22-5-3-4-8-24-22)14-21(26)23(27)25-9-11-28-12-10-25/h3-8,13,20-21H,9-12,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeySEMQSCRZRFBGLQ-SFTDATJTSA-N
MW411.57 g/mol
LogP3.29
Rot. Bonds5

About [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 126465025) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID126465025
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(C)c(CN2C[C@@H](Sc3ccccn3)C[C@H]2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H29N3O2S/c1-17-6-7-18(2)19(13-17)15-26-16-20(29-22-5-3-4-8-24-22)14-21(26)23(27)25-9-11-28-12-10-25/h3-8,13,20-21H,9-12,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeySEMQSCRZRFBGLQ-SFTDATJTSA-N
XLogP3.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42423497
[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42339990
[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42168637
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42483819
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42363543
methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
CID 26356840
(2S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 45229412
[3-[(2,5-dimethylphenyl)methoxy]phenyl]-morpholin-4-ylmethanone
CID 13176465

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 126465025) is [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is Cc1ccc(C)c(CN2C[C@@H](Sc3ccccn3)C[C@H]2C(=O)N2CCOCC2)c1.
What is the InChIKey of [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is SEMQSCRZRFBGLQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17-6-7-18(2)19(13-17)15-26-16-20(29-22-5-3-4-8-24-22)14-21(26)23(27)25-9-11-28-12-10-25/h3-8,13,20-21H,9-12,14-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 411.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126465025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).