1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone

C20H20ClN3O2S — CID 7540493

IUPAC1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
SMILESCOc1c(Cl)ccc2sc(N3CCN(C(=O)Cc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O2S/c1-26-19-15(21)7-8-16-18(19)22-20(27-16)24-11-9-23(10-12-24)17(25)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyVSNRDFXJIUBVHV-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone

1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone (PubChem CID 7540493) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
PubChem CID7540493
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
SMILESCOc1c(Cl)ccc2sc(N3CCN(C(=O)Cc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O2S/c1-26-19-15(21)7-8-16-18(19)22-20(27-16)24-11-9-23(10-12-24)17(25)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyVSNRDFXJIUBVHV-UHFFFAOYSA-N
XLogP3.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 16911573
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116948
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
4-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 43982092
1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
N-benzyl-4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081265

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone (CID 7540493) is 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone is COc1c(Cl)ccc2sc(N3CCN(C(=O)Cc4ccccc4)CC3)nc12.
What is the InChIKey of 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is VSNRDFXJIUBVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-26-19-15(21)7-8-16-18(19)22-20(27-16)24-11-9-23(10-12-24)17(25)13-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone?
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 401.92 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 7540493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).