5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole

C12H21N3S — CID 112644815

IUPAC5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)C1CNCCN1Cc1cncs1
InChIInChI=1S/C12H21N3S/c1-12(2,3)11-7-13-4-5-15(11)8-10-6-14-9-16-10/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyNKLGRSHYCHGPSA-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.96
Rot. Bonds2

About 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole

5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 112644815) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID112644815
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)C1CNCCN1Cc1cncs1
InChIInChI=1S/C12H21N3S/c1-12(2,3)11-7-13-4-5-15(11)8-10-6-14-9-16-10/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyNKLGRSHYCHGPSA-UHFFFAOYSA-N
XLogP1.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-tert-butylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole
CID 115334835
5-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-1,3-thiazole
CID 68865181
3-methyl-4-(1,3-thiazol-5-ylmethyl)thiomorpholine
CID 130719595
5-[(2,5-dimethylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120906200
2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64832751
2-tert-butyl-1-prop-2-enylpiperazine
CID 64833964
2-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 131019864
5-[(5-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 112644827
2-chloro-5-[[(2R)-2-methylpiperazin-1-yl]methyl]-1,3-thiazole
CID 82713356
5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738462
(3R,5S)-5-methyl-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-ol
CID 171774639
5-[[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 129487841

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole (CID 112644815) is 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole is CC(C)(C)C1CNCCN1Cc1cncs1.
What is the InChIKey of 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is NKLGRSHYCHGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-12(2,3)11-7-13-4-5-15(11)8-10-6-14-9-16-10/h6,9,11,13H,4-5,7-8H2,1-3H3.
What are the key properties of 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole?
5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 239.39 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 112644815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).