6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one

C21H25N3OS — CID 15288693

IUPAC6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C21H25N3OS/c1-22-19-8-7-17(15-20(19)26-21(22)25)9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyKIBTUVSBDSDCNM-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.96
Rot. Bonds5

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

6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 15288693) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID15288693
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C21H25N3OS/c1-22-19-8-7-17(15-20(19)26-21(22)25)9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3
InChIKeyKIBTUVSBDSDCNM-UHFFFAOYSA-N
XLogP2.96
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-(4-Piperidin-1-ylbutyl)-6-propyl-1,3-benzothiazol-2-one
CID 58386766
3-{2-[(3aR,6aS)-3a,6a-dimethyl-octahydrocyclopenta[c]pyrrol-2-yl]ethyl}-6-propyl-2,3-dihydro-1,3-benzothiazol-2-one, 13
CID 58386769
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
3-(4-(4-Cyclohexylpiperazin-1-yl)pentyl)-6-flourobenzo[d]thiazol-2(3h)-one
CID 58511937
3-(1-Piperidinoethyl)-6-propylbenzothiazoline-2-one, 4
CID 71463510

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one (CID 15288693) is 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is KIBTUVSBDSDCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-22-19-8-7-17(15-20(19)26-21(22)25)9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one?
6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 367.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-benzylpiperazin-1-yl)ethyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 15288693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).