2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole

C18H21N5S — CID 56852956

IUPAC2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole
SMILESc1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIInChI=1S/C18H21N5S/c1-2-6-16-15(5-1)21-17(24-16)7-3-10-22-11-13-23(14-12-22)18-19-8-4-9-20-18/h1-2,4-6,8-9H,3,7,10-14H2
InChIKeyPQVQCEDGSJVHMK-UHFFFAOYSA-N
MW339.47 g/mol
LogP2.84
Rot. Bonds5

About 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole

2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole (PubChem CID 56852956) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole
PubChem CID56852956
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole
SMILESc1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIInChI=1S/C18H21N5S/c1-2-6-16-15(5-1)21-17(24-16)7-3-10-22-11-13-23(14-12-22)18-19-8-4-9-20-18/h1-2,4-6,8-9H,3,7,10-14H2
InChIKeyPQVQCEDGSJVHMK-UHFFFAOYSA-N
XLogP2.84
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole 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 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole (CID 56852956) is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole is c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1.
What is the InChIKey of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole?
The InChIKey is PQVQCEDGSJVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-2-6-16-15(5-1)21-17(24-16)7-3-10-22-11-13-23(14-12-22)18-19-8-4-9-20-18/h1-2,4-6,8-9H,3,7,10-14H2.
What are the key properties of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole?
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole has a molecular weight of 339.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-benzothiazole is sourced from PubChem (CID 56852956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).