5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

C16H23N3S — CID 164933931

IUPAC5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCN1CCN(c2nc3cc(C(C)(C)C)ccc3s2)CC1
InChIInChI=1S/C16H23N3S/c1-16(2,3)12-5-6-14-13(11-12)17-15(20-14)19-9-7-18(4)8-10-19/h5-6,11H,7-10H2,1-4H3
InChIKeyIMZZBFADGSXKEW-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.35
Rot. Bonds1

About 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole (PubChem CID 164933931) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
PubChem CID164933931
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
SMILESCN1CCN(c2nc3cc(C(C)(C)C)ccc3s2)CC1
InChIInChI=1S/C16H23N3S/c1-16(2,3)12-5-6-14-13(11-12)17-15(20-14)19-9-7-18(4)8-10-19/h5-6,11H,7-10H2,1-4H3
InChIKeyIMZZBFADGSXKEW-UHFFFAOYSA-N
XLogP3.35
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320724
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzothiazole-5-carboxylic acid
CID 137346705
(3-methyl-1,2-oxazol-5-yl)-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 133319033
[2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazol-5-yl]methanamine
CID 59588801
2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
CID 59588793
2-(4-methylpiperidin-1-yl)-1,3-benzothiazol-5-amine
CID 82373389
2-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320162

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The IUPAC name of 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole (CID 164933931) is 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The canonical SMILES for 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole is CN1CCN(c2nc3cc(C(C)(C)C)ccc3s2)CC1.
What is the InChIKey of 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
The InChIKey is IMZZBFADGSXKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(2,3)12-5-6-14-13(11-12)17-15(20-14)19-9-7-18(4)8-10-19/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole?
5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole has a molecular weight of 289.45 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 164933931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).