3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione

C21H25N3O4S — CID 99878226

IUPAC3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C[C@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C
InChIInChI=1S/C21H25N3O4S/c1-13-3-4-17(9-14(13)2)23-11-15(10-18(23)25)20(27)22-7-5-16(6-8-22)24-19(26)12-29-21(24)28/h3-4,9,15-16H,5-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyYPBRYWXHDCQLOV-OAHLLOKOSA-N
MW415.52 g/mol
LogP2.34
Rot. Bonds3

About 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 99878226) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID99878226
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C[C@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C
InChIInChI=1S/C21H25N3O4S/c1-13-3-4-17(9-14(13)2)23-11-15(10-18(23)25)20(27)22-7-5-16(6-8-22)24-19(26)12-29-21(24)28/h3-4,9,15-16H,5-8,10-12H2,1-2H3/t15-/m1/s1
InChIKeyYPBRYWXHDCQLOV-OAHLLOKOSA-N
XLogP2.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(3,4-dimethylphenyl)-4-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 121150835
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 119105504
1-(3,4-dimethylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186142
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 90631715
1-[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512252
1-[(3S)-1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402129
1-(3,4-dimethylphenyl)-4-(4-pyridin-2-yloxypiperidine-1-carbonyl)pyrrolidin-2-one
CID 71798630
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 99878226) is 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C[C@H](C(=O)N3CCC(N4C(=O)CSC4=O)CC3)CC2=O)cc1C.
What is the InChIKey of 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is YPBRYWXHDCQLOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-3-4-17(9-14(13)2)23-11-15(10-18(23)25)20(27)22-7-5-16(6-8-22)24-19(26)12-29-21(24)28/h3-4,9,15-16H,5-8,10-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.52 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99878226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).