2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C20H21N3O2S — CID 2350207

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C20H21N3O2S/c1-22-10-12-23(13-11-22)19(24)14-25-16-8-6-15(7-9-16)20-21-17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3
InChIKeyNYXUKPHUZOEPNR-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.12
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 2350207) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID2350207
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C20H21N3O2S/c1-22-10-12-23(13-11-22)19(24)14-25-16-8-6-15(7-9-16)20-21-17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3
InChIKeyNYXUKPHUZOEPNR-UHFFFAOYSA-N
XLogP3.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 2350207) is 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2ccc(-c3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NYXUKPHUZOEPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-22-10-12-23(13-11-22)19(24)14-25-16-8-6-15(7-9-16)20-21-17-4-2-3-5-18(17)26-20/h2-9H,10-14H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2350207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).