3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione

C21H27N3O3S — CID 23532266

IUPAC3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(CCOc2cccnc2)cs1
InChIInChI=1S/C21H27N3O3S/c1-4-21(2,3)18(25)20(26)24-11-6-8-17(24)19-23-15(14-28-19)9-12-27-16-7-5-10-22-13-16/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3
InChIKeyDIDAHBVAEJEZTN-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.83
Rot. Bonds8

About 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 23532266) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID23532266
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(CCOc2cccnc2)cs1
InChIInChI=1S/C21H27N3O3S/c1-4-21(2,3)18(25)20(26)24-11-6-8-17(24)19-23-15(14-28-19)9-12-27-16-7-5-10-22-13-16/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3
InChIKeyDIDAHBVAEJEZTN-UHFFFAOYSA-N
XLogP3.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[2-[4-(pyridin-3-yloxymethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532268
N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
CID 23532324
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
(2S)-1-[(3R)-3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxypropan-1-one
CID 95771251
3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 11810430
(2R)-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carboxylic acid
CID 141220899
(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
1-[2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110096335
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 90564032
methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
CID 23532314
(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 169067249

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione (CID 23532266) is 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(CCOc2cccnc2)cs1.
What is the InChIKey of 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is DIDAHBVAEJEZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-21(2,3)18(25)20(26)24-11-6-8-17(24)19-23-15(14-28-19)9-12-27-16-7-5-10-22-13-16/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 401.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 23532266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).