2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole

C22H24N4S2 — CID 16941699

IUPAC2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2nc(N3CCN(c4nc5c(C)cc(C)cc5s4)CC3)sc2c1
InChIInChI=1S/C22H24N4S2/c1-13-9-15(3)19-17(11-13)27-21(23-19)25-5-7-26(8-6-25)22-24-20-16(4)10-14(2)12-18(20)28-22/h9-12H,5-8H2,1-4H3
InChIKeyVRXYZMHGXKEZBD-UHFFFAOYSA-N
MW408.60 g/mol
LogP5.47
Rot. Bonds2

About 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole

2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole (PubChem CID 16941699) has the molecular formula C22H24N4S2 and a molecular weight of 408.60 g/mol. Its IUPAC name is 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
PubChem CID16941699
Molecular FormulaC22H24N4S2
Molecular Weight408.60 g/mol
Exact Mass408.14
IUPAC Name2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
SMILESCc1cc(C)c2nc(N3CCN(c4nc5c(C)cc(C)cc5s4)CC3)sc2c1
InChIInChI=1S/C22H24N4S2/c1-13-9-15(3)19-17(11-13)27-21(23-19)25-5-7-26(8-6-25)22-24-20-16(4)10-14(2)12-18(20)28-22/h9-12H,5-8H2,1-4H3
InChIKeyVRXYZMHGXKEZBD-UHFFFAOYSA-N
XLogP5.47
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-thiomorpholin-4-yl-1,3-benzothiazole
CID 171335889
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 121081694
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methylpiperidin-4-amine
CID 138054597
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
4,6-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole
CID 121083589
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7539819
6-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 163348324
4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
CID 121083588
S-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949247
2-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-4,6-dimethyl-1,3-benzothiazole
CID 163345219
[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 20883887
1-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7539840

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole?
The IUPAC name of 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole (CID 16941699) is 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole is Cc1cc(C)c2nc(N3CCN(c4nc5c(C)cc(C)cc5s4)CC3)sc2c1.
What is the InChIKey of 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole?
The InChIKey is VRXYZMHGXKEZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S2/c1-13-9-15(3)19-17(11-13)27-21(23-19)25-5-7-26(8-6-25)22-24-20-16(4)10-14(2)12-18(20)28-22/h9-12H,5-8H2,1-4H3.
What are the key properties of 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole?
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole has a molecular weight of 408.60 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 16941699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).