6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one

C19H21N3OS — CID 10759541

IUPAC6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIInChI=1S/C19H21N3OS/c23-19-20-17-7-6-15(14-18(17)24-19)8-9-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-7,14H,8-13H2,(H,20,23)
InChIKeyVIWOVTLDNLVWAU-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.95
Rot. Bonds4

About 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one

6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10759541) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID10759541
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1
InChIInChI=1S/C19H21N3OS/c23-19-20-17-7-6-15(14-18(17)24-19)8-9-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-7,14H,8-13H2,(H,20,23)
InChIKeyVIWOVTLDNLVWAU-UHFFFAOYSA-N
XLogP2.95
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(azepan-1-yl)ethyl)-6-propylbenzo(d)thiazol-2(3H)-one
CID 9549064
3-(2-Piperidin-1-yl-ethyl)-6-propyl-3H-benzothiazol-2-one
CID 10017936
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 24807084
Ftc-146
CID 58511957
3-Benzyl-2(3H)-benzothiazolone
CID 853901
7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one
CID 13814264
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
6-Butyl-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
CID 58386775
3-(3-Piperidin-1-ylpropyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386778
3-Methyl-6-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10717072
1'-benzyl-3H-spiro[1,3-benzothiazole-2,4'-piperidine]
CID 2814800
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one (CID 10759541) is 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCN3CCN(c4ccccc4)CC3)cc2s1.
What is the InChIKey of 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is VIWOVTLDNLVWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-19-20-17-7-6-15(14-18(17)24-19)8-9-21-10-12-22(13-11-21)16-4-2-1-3-5-16/h1-7,14H,8-13H2,(H,20,23).
What are the key properties of 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one?
6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 339.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10759541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).