6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine

C18H20BrN5S — CID 90121792

IUPAC6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2ccnc(Nc3nc4ccc(Br)cc4s3)c2)CC1
InChIInChI=1S/C18H20BrN5S/c1-23-6-8-24(9-7-23)12-13-4-5-20-17(10-13)22-18-21-15-3-2-14(19)11-16(15)25-18/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22)
InChIKeyPQWHCDNCSQEJOA-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.94
Rot. Bonds4

About 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine

6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 90121792) has the molecular formula C18H20BrN5S and a molecular weight of 418.36 g/mol. Its IUPAC name is 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID90121792
Molecular FormulaC18H20BrN5S
Molecular Weight418.36 g/mol
Exact Mass417.06
IUPAC Name6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESCN1CCN(Cc2ccnc(Nc3nc4ccc(Br)cc4s3)c2)CC1
InChIInChI=1S/C18H20BrN5S/c1-23-6-8-24(9-7-23)12-13-4-5-20-17(10-13)22-18-21-15-3-2-14(19)11-16(15)25-18/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22)
InChIKeyPQWHCDNCSQEJOA-UHFFFAOYSA-N
XLogP3.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 90121792) is 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine is CN1CCN(Cc2ccnc(Nc3nc4ccc(Br)cc4s3)c2)CC1.
What is the InChIKey of 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is PQWHCDNCSQEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5S/c1-23-6-8-24(9-7-23)12-13-4-5-20-17(10-13)22-18-21-15-3-2-14(19)11-16(15)25-18/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,22).
What are the key properties of 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 418.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90121792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).