3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C21H23N3O5S2 — CID 53112753

IUPAC3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)c1
InChIInChI=1S/C21H23N3O5S2/c1-15-4-3-5-16(12-15)29-14-20(25)23-8-10-24(11-9-23)31(27,28)17-6-7-18-19(13-17)30-21(26)22(18)2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyTTYWVDWTPOOIPQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.82
Rot. Bonds5

About 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 53112753) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
PubChem CID53112753
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)c1
InChIInChI=1S/C21H23N3O5S2/c1-15-4-3-5-16(12-15)29-14-20(25)23-8-10-24(11-9-23)31(27,28)17-6-7-18-19(13-17)30-21(26)22(18)2/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyTTYWVDWTPOOIPQ-UHFFFAOYSA-N
XLogP1.82
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259544
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 53112737
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 55578358
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 53106135

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 53112753) is 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is Cc1cccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)c1.
What is the InChIKey of 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The InChIKey is TTYWVDWTPOOIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-15-4-3-5-16(12-15)29-14-20(25)23-8-10-24(11-9-23)31(27,28)17-6-7-18-19(13-17)30-21(26)22(18)2/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 461.57 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).