[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate

C22H25N3O5S — CID 3141854

IUPAC[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate
SMILESCOCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c1-29-16-18(30-22(26)17-7-3-2-4-8-17)15-24-11-13-25(14-12-24)21-19-9-5-6-10-20(19)31(27,28)23-21/h2-10,18H,11-16H2,1H3
InChIKeyBEYGRJFMKKXYLN-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.63
Rot. Bonds6

About [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate

[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate (PubChem CID 3141854) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate
PubChem CID3141854
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate
SMILESCOCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O5S/c1-29-16-18(30-22(26)17-7-3-2-4-8-17)15-24-11-13-25(14-12-24)21-19-9-5-6-10-20(19)31(27,28)23-21/h2-10,18H,11-16H2,1H3
InChIKeyBEYGRJFMKKXYLN-UHFFFAOYSA-N
XLogP1.63
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate?
The IUPAC name of [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate (CID 3141854) is [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate.
What is the SMILES notation for [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate?
The canonical SMILES for [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate is COCC(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)OC(=O)c1ccccc1.
What is the InChIKey of [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate?
The InChIKey is BEYGRJFMKKXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-29-16-18(30-22(26)17-7-3-2-4-8-17)15-24-11-13-25(14-12-24)21-19-9-5-6-10-20(19)31(27,28)23-21/h2-10,18H,11-16H2,1H3.
What are the key properties of [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate?
[1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate has a molecular weight of 443.53 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-methoxypropan-2-yl] benzoate is sourced from PubChem (CID 3141854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).