4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole

C16H20N2S — CID 139084259

IUPAC4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C16H20N2S/c1-16(2,3)14-10-19-15(18-14)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13,17H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyWZCKZMMGHHGNQO-ZDUSSCGKSA-N
MW272.42 g/mol
LogP3.83
Rot. Bonds1

About 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole

4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole (PubChem CID 139084259) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole
PubChem CID139084259
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc([C@@H]2Cc3ccccc3CN2)n1
InChIInChI=1S/C16H20N2S/c1-16(2,3)14-10-19-15(18-14)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13,17H,8-9H2,1-3H3/t13-/m0/s1
InChIKeyWZCKZMMGHHGNQO-ZDUSSCGKSA-N
XLogP3.83
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole (CID 139084259) is 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole is CC(C)(C)c1csc([C@@H]2Cc3ccccc3CN2)n1.
What is the InChIKey of 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole?
The InChIKey is WZCKZMMGHHGNQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2S/c1-16(2,3)14-10-19-15(18-14)13-8-11-6-4-5-7-12(11)9-17-13/h4-7,10,13,17H,8-9H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole?
4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole has a molecular weight of 272.42 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole is sourced from PubChem (CID 139084259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).