2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride

C12H17Cl2N3S — CID 42917049

IUPAC2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride
SMILESCl.Cl.c1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C12H15N3S.2ClH/c1-2-4-11-10(3-1)14-12(16-11)9-15-7-5-13-6-8-15;;/h1-4,13H,5-9H2;2*1H
InChIKeySANHMEMTMIYEFM-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.55
Rot. Bonds2

About 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride

2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride (PubChem CID 42917049) has the molecular formula C12H17Cl2N3S and a molecular weight of 306.26 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride
PubChem CID42917049
Molecular FormulaC12H17Cl2N3S
Molecular Weight306.26 g/mol
Exact Mass305.05
IUPAC Name2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride
SMILESCl.Cl.c1ccc2sc(CN3CCNCC3)nc2c1
InChIInChI=1S/C12H15N3S.2ClH/c1-2-4-11-10(3-1)14-12(16-11)9-15-7-5-13-6-8-15;;/h1-4,13H,5-9H2;2*1H
InChIKeySANHMEMTMIYEFM-UHFFFAOYSA-N
XLogP2.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride?
The IUPAC name of 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride (CID 42917049) is 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride is Cl.Cl.c1ccc2sc(CN3CCNCC3)nc2c1.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride?
The InChIKey is SANHMEMTMIYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S.2ClH/c1-2-4-11-10(3-1)14-12(16-11)9-15-7-5-13-6-8-15;;/h1-4,13H,5-9H2;2*1H.
What are the key properties of 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride?
2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride has a molecular weight of 306.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-1,3-benzothiazole;dihydrochloride is sourced from PubChem (CID 42917049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).