1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

C21H22ClN3O2S — CID 16911573

IUPAC1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O2S/c1-14-17(22)6-7-18-20(14)23-21(28-18)25-10-8-24(9-11-25)19(26)13-15-4-3-5-16(12-15)27-2/h3-7,12H,8-11,13H2,1-2H3
InChIKeyMSGCEAYHLBWHSI-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.16
Rot. Bonds4

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 16911573) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID16911573
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1
InChIInChI=1S/C21H22ClN3O2S/c1-14-17(22)6-7-18-20(14)23-21(28-18)25-10-8-24(9-11-25)19(26)13-15-4-3-5-16(12-15)27-2/h3-7,12H,8-11,13H2,1-2H3
InChIKeyMSGCEAYHLBWHSI-UHFFFAOYSA-N
XLogP4.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.16
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
2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16911585
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
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-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methoxyphenyl)sulfonylbutan-1-one
CID 41274024
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7577746

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 16911573) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1.
What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is MSGCEAYHLBWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14-17(22)6-7-18-20(14)23-21(28-18)25-10-8-24(9-11-25)19(26)13-15-4-3-5-16(12-15)27-2/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 415.95 g/mol, XLogP of 4.16, 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-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 16911573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).