2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole

C17H24N4S — CID 120768352

IUPAC2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1ncc(CN2CCNCC2c2cccnc2)s1
InChIInChI=1S/C17H24N4S/c1-17(2,3)16-20-10-14(22-16)12-21-8-7-19-11-15(21)13-5-4-6-18-9-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3
InChIKeyQRAZGULULMNIAO-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.98
Rot. Bonds3

About 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole

2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 120768352) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID120768352
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1ncc(CN2CCNCC2c2cccnc2)s1
InChIInChI=1S/C17H24N4S/c1-17(2,3)16-20-10-14(22-16)12-21-8-7-19-11-15(21)13-5-4-6-18-9-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3
InChIKeyQRAZGULULMNIAO-UHFFFAOYSA-N
XLogP2.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclobutyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120767763
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120767855
2-pyridin-3-yl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 120768365
1-[(2,6-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754734
4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]thiadiazole;hydrochloride
CID 120767683
1-[(2-ethylpyrazol-3-yl)methyl]-2-pyridin-3-ylpiperazine
CID 120767944
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
2-pyridin-3-yl-1-[(2,4,5-trimethylphenyl)methyl]piperazine
CID 120768364
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole (CID 120768352) is 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole is CC(C)(C)c1ncc(CN2CCNCC2c2cccnc2)s1.
What is the InChIKey of 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is QRAZGULULMNIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-17(2,3)16-20-10-14(22-16)12-21-8-7-19-11-15(21)13-5-4-6-18-9-13/h4-6,9-10,15,19H,7-8,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole?
2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 316.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 120768352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).