1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione

C20H26N2O3S — CID 97007779

IUPAC1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)C(=O)N2CSC[C@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)15-8-6-14(7-9-15)17(23)19(25)22-13-26-12-16(22)18(24)21-10-4-5-11-21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyPUAHLUKFQBZBNE-INIZCTEOSA-N
MW374.51 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione

1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione (PubChem CID 97007779) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione
PubChem CID97007779
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione
SMILESCC(C)(C)c1ccc(C(=O)C(=O)N2CSC[C@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)15-8-6-14(7-9-15)17(23)19(25)22-13-26-12-16(22)18(24)21-10-4-5-11-21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyPUAHLUKFQBZBNE-INIZCTEOSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 119183486
(4-aminopiperidin-1-yl)-[3-(4-tert-butylbenzoyl)-1,3-thiazolidin-4-yl]methanone;hydrochloride
CID 119374213
1-[4-(azepane-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 86776938
3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
cyclopropyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42745619
2-(3,4-difluorophenyl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 124512436
cyclohexyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42744639
benzyl (4R)-4-(piperidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556727
6-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carbonyl]pyridine-2-carboxylic acid
CID 119183482
(4R)-N-[(2S)-butan-2-yl]-3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 93041089
1-[4-[3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 3960804
[(2S)-1-(4-tert-butylbenzoyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285892

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione (CID 97007779) is 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione is CC(C)(C)c1ccc(C(=O)C(=O)N2CSC[C@H]2C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione?
The InChIKey is PUAHLUKFQBZBNE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-20(2,3)15-8-6-14(7-9-15)17(23)19(25)22-13-26-12-16(22)18(24)21-10-4-5-11-21/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione?
1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione has a molecular weight of 374.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 97007779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).