1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one

C12H19N3O2S — CID 14853734

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one
SMILESCC1C(=O)N(c2nnc(C(C)(C)C)s2)C(O)C1C
InChIInChI=1S/C12H19N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h6-8,16H,1-5H3
InChIKeyDZZYMNQPDSJNDS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.77
Rot. Bonds1

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one (PubChem CID 14853734) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one
PubChem CID14853734
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one
SMILESCC1C(=O)N(c2nnc(C(C)(C)C)s2)C(O)C1C
InChIInChI=1S/C12H19N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h6-8,16H,1-5H3
InChIKeyDZZYMNQPDSJNDS-UHFFFAOYSA-N
XLogP1.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one (CID 14853734) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one is CC1C(=O)N(c2nnc(C(C)(C)C)s2)C(O)C1C.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one?
The InChIKey is DZZYMNQPDSJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-6-7(2)9(17)15(8(6)16)11-14-13-10(18-11)12(3,4)5/h6-8,16H,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one has a molecular weight of 269.37 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-5-hydroxy-3,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 14853734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).