2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone

C19H18ClN3OS — CID 616020

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3OS/c20-15-7-5-14(6-8-15)17(24)13-22-9-11-23(12-10-22)19-21-16-3-1-2-4-18(16)25-19/h1-8H,9-13H2
InChIKeyGKEHQXQBJKWMRT-UHFFFAOYSA-N
MW371.89 g/mol
LogP3.95
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 616020) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID616020
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3OS/c20-15-7-5-14(6-8-15)17(24)13-22-9-11-23(12-10-22)19-21-16-3-1-2-4-18(16)25-19/h1-8H,9-13H2
InChIKeyGKEHQXQBJKWMRT-UHFFFAOYSA-N
XLogP3.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1,3-benzothiazole
CID 11725902
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-cyclopropylacetamide
CID 34042322
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 74652907
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 32680776
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(3-phenyl-1,2-oxazol-5-yl)ethanone
CID 2811136
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3,5-difluorophenyl)acetamide
CID 138993730
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone (CID 616020) is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone is O=C(CN1CCN(c2nc3ccccc3s2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is GKEHQXQBJKWMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c20-15-7-5-14(6-8-15)17(24)13-22-9-11-23(12-10-22)19-21-16-3-1-2-4-18(16)25-19/h1-8H,9-13H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone?
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 371.89 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 616020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).