(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

C12H19N3O2S — CID 70738121

IUPAC(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCCc1nnsc1C(=O)N1CC(C)(C)C(C)(O)C1
InChIInChI=1S/C12H19N3O2S/c1-5-8-9(18-14-13-8)10(16)15-6-11(2,3)12(4,17)7-15/h17H,5-7H2,1-4H3
InChIKeyCEAQIRIJDHLQJK-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.33
Rot. Bonds2

About (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone

(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (PubChem CID 70738121) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
PubChem CID70738121
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone
SMILESCCc1nnsc1C(=O)N1CC(C)(C)C(C)(O)C1
InChIInChI=1S/C12H19N3O2S/c1-5-8-9(18-14-13-8)10(16)15-6-11(2,3)12(4,17)7-15/h17H,5-7H2,1-4H3
InChIKeyCEAQIRIJDHLQJK-UHFFFAOYSA-N
XLogP1.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Ethylthiadiazol-5-yl)-[4-(2-hydroxy-3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 53618603
1-(4-Ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65205296
4-tert-butyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)thiadiazole-5-carboxamide
CID 107483246
4-tert-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483446
1-(4-Ethylthiadiazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259386
(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950467
2-[(4-Isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane
CID 50954761
(4-Ethylthiadiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 45796005
(4-Ethylthiadiazol-5-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 53609901
(4-ethylthiadiazol-5-yl)-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone
CID 56738791
N,4-diethyl-N-(2-hydroxyethyl)thiadiazole-5-carboxamide
CID 60740134
4-ethyl-N-(2-hydroxyethyl)-N-methylthiadiazole-5-carboxamide
CID 60740655

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone (CID 70738121) is (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is CCc1nnsc1C(=O)N1CC(C)(C)C(C)(O)C1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
The InChIKey is CEAQIRIJDHLQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-5-8-9(18-14-13-8)10(16)15-6-11(2,3)12(4,17)7-15/h17H,5-7H2,1-4H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone?
(4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone has a molecular weight of 269.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 70738121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).