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

C21H23N3O4S2 — CID 16911585

IUPAC2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c1
InChIInChI=1S/C21H23N3O4S2/c1-28-16-6-3-5-15(13-16)14-19(25)23-9-11-24(12-10-23)21-22-20-17(29-21)7-4-8-18(20)30(2,26)27/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHHVKEHPGJOUELH-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.60
Rot. Bonds5

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

2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 16911585) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID16911585
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c1
InChIInChI=1S/C21H23N3O4S2/c1-28-16-6-3-5-15(13-16)14-19(25)23-9-11-24(12-10-23)21-22-20-17(29-21)7-4-8-18(20)30(2,26)27/h3-8,13H,9-12,14H2,1-2H3
InChIKeyHHVKEHPGJOUELH-UHFFFAOYSA-N
XLogP2.60
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 16911573
S-[2-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl] ethanethioate
CID 16949265
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719218
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
(3-methyl-1,2-oxazol-5-yl)-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16879946
1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838085
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982447
1-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 8702746
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 16911585) is 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is HHVKEHPGJOUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-28-16-6-3-5-15(13-16)14-19(25)23-9-11-24(12-10-23)21-22-20-17(29-21)7-4-8-18(20)30(2,26)27/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 445.57 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16911585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).