3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C20H28N2O4S — CID 11632570

IUPAC3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C
InChIInChI=1S/C20H28N2O4S/c1-19(2,3)16(23)17(24)22-15(13-27-20(22,4)5)18(25)26-11-7-9-14-8-6-10-21-12-14/h6,8,10,12,15H,7,9,11,13H2,1-5H3/t15-/m0/s1
InChIKeyAHBQQKZFKFIJEF-HNNXBMFYSA-N
MW392.52 g/mol
LogP2.85
Rot. Bonds6

About 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11632570) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID11632570
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C
InChIInChI=1S/C20H28N2O4S/c1-19(2,3)16(23)17(24)22-15(13-27-20(22,4)5)18(25)26-11-7-9-14-8-6-10-21-12-14/h6,8,10,12,15H,7,9,11,13H2,1-5H3/t15-/m0/s1
InChIKeyAHBQQKZFKFIJEF-HNNXBMFYSA-N
XLogP2.85
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 11632570) is 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCc2cccnc2)CSC1(C)C.
What is the InChIKey of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is AHBQQKZFKFIJEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-19(2,3)16(23)17(24)22-15(13-27-20(22,4)5)18(25)26-11-7-9-14-8-6-10-21-12-14/h6,8,10,12,15H,7,9,11,13H2,1-5H3/t15-/m0/s1.
What are the key properties of 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11632570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).