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

C20H20ClN3O2S — CID 8719218

IUPAC1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-26-15-7-5-14(6-8-15)13-18(25)23-9-11-24(12-10-23)20-22-19-16(21)3-2-4-17(19)27-20/h2-8H,9-13H2,1H3
InChIKeyMKXVVIBQWPZBSO-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.85
Rot. Bonds4

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

1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 8719218) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID8719218
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-26-15-7-5-14(6-8-15)13-18(25)23-9-11-24(12-10-23)20-22-19-16(21)3-2-4-17(19)27-20/h2-8H,9-13H2,1H3
InChIKeyMKXVVIBQWPZBSO-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-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
1-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylethanone
CID 7540493
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 16911573
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982508
2-(2-chlorophenyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982902
2-(3-methoxyphenyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16911585
1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838085
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
1-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41363046
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 8719218) is 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is MKXVVIBQWPZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-26-15-7-5-14(6-8-15)13-18(25)23-9-11-24(12-10-23)20-22-19-16(21)3-2-4-17(19)27-20/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone 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-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 8719218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).