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

C20H21N3O2S2 — CID 9371504

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H21N3O2S2/c1-25-16-6-4-5-15(13-16)22-9-11-23(12-10-22)19(24)14-26-20-21-17-7-2-3-8-18(17)27-20/h2-8,13H,9-12,14H2,1H3
InChIKeyVLJDLCLVQPFHLF-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.75
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 9371504) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID9371504
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H21N3O2S2/c1-25-16-6-4-5-15(13-16)22-9-11-23(12-10-22)19(24)14-26-20-21-17-7-2-3-8-18(17)27-20/h2-8,13H,9-12,14H2,1H3
InChIKeyVLJDLCLVQPFHLF-UHFFFAOYSA-N
XLogP3.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 1291392
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 31793034
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone
CID 121060359
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
N-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 1294254
2-(4-methoxyphenyl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 35875948
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890942
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 9371504) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)CSc3nc4ccccc4s3)CC2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is VLJDLCLVQPFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-25-16-6-4-5-15(13-16)22-9-11-23(12-10-22)19(24)14-26-20-21-17-7-2-3-8-18(17)27-20/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).