5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole

C18H24ClN3S — CID 121083667

IUPAC5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(C4CCCCC4)CC3)nc12
InChIInChI=1S/C18H24ClN3S/c1-13-15(19)7-8-16-17(13)20-18(23-16)22-11-9-21(10-12-22)14-5-3-2-4-6-14/h7-8,14H,2-6,9-12H2,1H3
InChIKeyWBYZRDZSLYQHBG-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.71
Rot. Bonds2

About 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole

5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole (PubChem CID 121083667) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
PubChem CID121083667
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole
SMILESCc1c(Cl)ccc2sc(N3CCN(C4CCCCC4)CC3)nc12
InChIInChI=1S/C18H24ClN3S/c1-13-15(19)7-8-16-17(13)20-18(23-16)22-11-9-21(10-12-22)14-5-3-2-4-6-14/h7-8,14H,2-6,9-12H2,1H3
InChIKeyWBYZRDZSLYQHBG-UHFFFAOYSA-N
XLogP4.71
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole (CID 121083667) is 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole is Cc1c(Cl)ccc2sc(N3CCN(C4CCCCC4)CC3)nc12.
What is the InChIKey of 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
The InChIKey is WBYZRDZSLYQHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-13-15(19)7-8-16-17(13)20-18(23-16)22-11-9-21(10-12-22)14-5-3-2-4-6-14/h7-8,14H,2-6,9-12H2,1H3.
What are the key properties of 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole?
5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole has a molecular weight of 349.93 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-cyclohexylpiperazin-1-yl)-4-methyl-1,3-benzothiazole is sourced from PubChem (CID 121083667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).