5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C21H22N4S2 — CID 16941446

IUPAC5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(C)c2sc(N3CCN(c4nc5c(C)cccc5s4)CC3)nc2c1
InChIInChI=1S/C21H22N4S2/c1-13-11-15(3)19-16(12-13)22-20(27-19)24-7-9-25(10-8-24)21-23-18-14(2)5-4-6-17(18)26-21/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVEEAUMAVWZJSOO-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.16
Rot. Bonds2

About 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941446) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID16941446
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC Name5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(C)c2sc(N3CCN(c4nc5c(C)cccc5s4)CC3)nc2c1
InChIInChI=1S/C21H22N4S2/c1-13-11-15(3)19-16(12-13)22-20(27-19)24-7-9-25(10-8-24)21-23-18-14(2)5-4-6-17(18)26-21/h4-6,11-12H,7-10H2,1-3H3
InChIKeyVEEAUMAVWZJSOO-UHFFFAOYSA-N
XLogP5.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442
2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941699
4-methyl-2-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941444
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
4,6-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole
CID 121083589
3-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167647
2-(4-benzylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
CID 90601922
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941446) is 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is Cc1cc(C)c2sc(N3CCN(c4nc5c(C)cccc5s4)CC3)nc2c1.
What is the InChIKey of 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VEEAUMAVWZJSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-13-11-15(3)19-16(12-13)22-20(27-19)24-7-9-25(10-8-24)21-23-18-14(2)5-4-6-17(18)26-21/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 394.57 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).