6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C21H24ClN3S — CID 71083374

IUPAC6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1ccc(C)c(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C21H24ClN3S/c1-3-16-5-4-15(2)17(12-16)14-24-8-10-25(11-9-24)21-23-19-7-6-18(22)13-20(19)26-21/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyLKLLYBNYVVADHE-UHFFFAOYSA-N
MW385.96 g/mol
LogP5.14
Rot. Bonds4

About 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 71083374) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID71083374
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC Name6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCc1ccc(C)c(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIInChI=1S/C21H24ClN3S/c1-3-16-5-4-15(2)17(12-16)14-24-8-10-25(11-9-24)21-23-19-7-6-18(22)13-20(19)26-21/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyLKLLYBNYVVADHE-UHFFFAOYSA-N
XLogP5.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.96
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 71083374) is 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is CCc1ccc(C)c(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1.
What is the InChIKey of 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LKLLYBNYVVADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c1-3-16-5-4-15(2)17(12-16)14-24-8-10-25(11-9-24)21-23-19-7-6-18(22)13-20(19)26-21/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 385.96 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[(5-ethyl-2-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 71083374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).