6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole

C24H23FN4S — CID 90094797

IUPAC6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncc(N3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C24H23FN4S/c1-16-11-18(3-5-21(16)25)24-20(17-4-6-22-23(12-17)30-15-27-22)13-19(14-26-24)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3
InChIKeyKERWCLAEHYKADC-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.22
Rot. Bonds3

About 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole

6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 90094797) has the molecular formula C24H23FN4S and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID90094797
Molecular FormulaC24H23FN4S
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncc(N3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C24H23FN4S/c1-16-11-18(3-5-21(16)25)24-20(17-4-6-22-23(12-17)30-15-27-22)13-19(14-26-24)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3
InChIKeyKERWCLAEHYKADC-UHFFFAOYSA-N
XLogP5.22
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole (CID 90094797) is 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole is Cc1cc(-c2ncc(N3CCN(C)CC3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is KERWCLAEHYKADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4S/c1-16-11-18(3-5-21(16)25)24-20(17-4-6-22-23(12-17)30-15-27-22)13-19(14-26-24)29-9-7-28(2)8-10-29/h3-6,11-15H,7-10H2,1-2H3.
What are the key properties of 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole?
6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 418.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoro-3-methylphenyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 90094797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).