5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine

C13H16BrN3S — CID 43373632

IUPAC5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCN1CCC(Nc2nc3cc(Br)ccc3s2)CC1
InChIInChI=1S/C13H16BrN3S/c1-17-6-4-10(5-7-17)15-13-16-11-8-9(14)2-3-12(11)18-13/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyHLROTDKAWKJEMQ-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.56
Rot. Bonds2

About 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine

5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 43373632) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
PubChem CID43373632
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
SMILESCN1CCC(Nc2nc3cc(Br)ccc3s2)CC1
InChIInChI=1S/C13H16BrN3S/c1-17-6-4-10(5-7-17)15-13-16-11-8-9(14)2-3-12(11)18-13/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyHLROTDKAWKJEMQ-UHFFFAOYSA-N
XLogP3.56
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine (CID 43373632) is 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine is CN1CCC(Nc2nc3cc(Br)ccc3s2)CC1.
What is the InChIKey of 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HLROTDKAWKJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17-6-4-10(5-7-17)15-13-16-11-8-9(14)2-3-12(11)18-13/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine?
5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 326.26 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43373632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).