5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

C13H17N3S — CID 62309454

IUPAC5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3
InChIKeyQXGCNLHQXYHGPP-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.01
Rot. Bonds2

About 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole

5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (PubChem CID 62309454) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
PubChem CID62309454
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
SMILESCc1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3
InChIKeyQXGCNLHQXYHGPP-UHFFFAOYSA-N
XLogP2.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
2-Phenylbenzothiazole
CID 13439
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
2-Benzothiazolemethanamine
CID 350414
Benzenamine, 4-(2-benzothiazolyl)-2-iodo-
CID 384526
2-(1,3-Benzothiazol-2-yl)ethan-1-amine
CID 4962595
2-Phenyl-benzothiazol-6-ylamine
CID 459117

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole (CID 62309454) is 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is Cc1ccc2sc(CN3CCNCC3)nc2c1.
What is the InChIKey of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
The InChIKey is QXGCNLHQXYHGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-2-3-12-11(8-10)15-13(17-12)9-16-6-4-14-5-7-16/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole?
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole has a molecular weight of 247.37 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 62309454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).