5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole

C13H22N2S — CID 58523473

IUPAC5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole
SMILESCC(C)(C)c1cc(CCC2CCNC2)ns1
InChIInChI=1S/C13H22N2S/c1-13(2,3)12-8-11(15-16-12)5-4-10-6-7-14-9-10/h8,10,14H,4-7,9H2,1-3H3
InChIKeyBDAXUUBLSKOQBU-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.98
Rot. Bonds3

About 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole

5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole (PubChem CID 58523473) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole
PubChem CID58523473
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole
SMILESCC(C)(C)c1cc(CCC2CCNC2)ns1
InChIInChI=1S/C13H22N2S/c1-13(2,3)12-8-11(15-16-12)5-4-10-6-7-14-9-10/h8,10,14H,4-7,9H2,1-3H3
InChIKeyBDAXUUBLSKOQBU-UHFFFAOYSA-N
XLogP2.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole?
The IUPAC name of 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole (CID 58523473) is 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole.
What is the SMILES notation for 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole?
The canonical SMILES for 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole is CC(C)(C)c1cc(CCC2CCNC2)ns1.
What is the InChIKey of 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole?
The InChIKey is BDAXUUBLSKOQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-13(2,3)12-8-11(15-16-12)5-4-10-6-7-14-9-10/h8,10,14H,4-7,9H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole?
5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole has a molecular weight of 238.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-pyrrolidin-3-ylethyl)-1,2-thiazole is sourced from PubChem (CID 58523473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).