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

C20H23N3OS — CID 10522029

IUPAC3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C20H23N3OS/c1-21-18-8-7-16(15-19(18)25-20(21)24)9-10-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyDGHMFEZDVIXRST-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.96
Rot. Bonds4

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

3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one (PubChem CID 10522029) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
PubChem CID10522029
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C20H23N3OS/c1-21-18-8-7-16(15-19(18)25-20(21)24)9-10-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyDGHMFEZDVIXRST-UHFFFAOYSA-N
XLogP2.96
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
3-methyl-6-[4-[methyl(2-piperidin-1-ylethyl)amino]butyl]-1,3-benzothiazol-2-one
CID 21474225
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
6-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one;dihydrochloride
CID 24835441
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474
7-[2-(4-phenylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 19752235
3-(2-piperidin-1-ylethyl)-6-propyl-1,3-benzothiazol-2-one
CID 10017936
6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 67576333
6-[[2-aminoethyl(benzyl)amino]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 120844350
3-methyl-6-[4-[2-methyl-4-(2-piperidin-1-ylethyl)pyrrol-2-yl]butyl]-1,3-benzothiazol-2-one
CID 57155632
4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 162648499

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one (CID 10522029) is 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is DGHMFEZDVIXRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-21-18-8-7-16(15-19(18)25-20(21)24)9-10-22-11-13-23(14-12-22)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one?
3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 353.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 10522029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).