(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C13H21N3O2S — CID 102784557

IUPAC(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2snnc2C(C)(C)C)C1CO
InChIInChI=1S/C13H21N3O2S/c1-8-5-6-16(9(8)7-17)12(18)10-11(13(2,3)4)14-15-19-10/h8-9,17H,5-7H2,1-4H3
InChIKeyBUBWMUJEBMFESL-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.68
Rot. Bonds2

About (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102784557) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102784557
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2snnc2C(C)(C)C)C1CO
InChIInChI=1S/C13H21N3O2S/c1-8-5-6-16(9(8)7-17)12(18)10-11(13(2,3)4)14-15-19-10/h8-9,17H,5-7H2,1-4H3
InChIKeyBUBWMUJEBMFESL-UHFFFAOYSA-N
XLogP1.68
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102784557) is (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2snnc2C(C)(C)C)C1CO.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is BUBWMUJEBMFESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8-5-6-16(9(8)7-17)12(18)10-11(13(2,3)4)14-15-19-10/h8-9,17H,5-7H2,1-4H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 283.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102784557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).