1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one

C21H25N3O3S — CID 134143021

IUPAC1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21-19-8-4-5-9-20(19)28(26,27)24(21)17-16-23-14-12-22(13-15-23)11-10-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyYXEAFCLPHLZMQQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP1.69
Rot. Bonds6

About 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one (PubChem CID 134143021) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
PubChem CID134143021
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3S/c25-21-19-8-4-5-9-20(19)28(26,27)24(21)17-16-23-14-12-22(13-15-23)11-10-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyYXEAFCLPHLZMQQ-UHFFFAOYSA-N
XLogP1.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one (CID 134143021) is 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one?
The InChIKey is YXEAFCLPHLZMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21-19-8-4-5-9-20(19)28(26,27)24(21)17-16-23-14-12-22(13-15-23)11-10-18-6-2-1-3-7-18/h1-9H,10-17H2.
What are the key properties of 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one has a molecular weight of 399.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 134143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).