6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one

C22H27N3O2S — CID 10644514

IUPAC6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C22H27N3O2S/c1-23-19-10-9-17(16-21(19)28-22(23)26)6-5-11-24-12-14-25(15-13-24)18-7-3-4-8-20(18)27-2/h3-4,7-10,16H,5-6,11-15H2,1-2H3
InChIKeyHQRJJQDPSVJHQO-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.36
Rot. Bonds6

About 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 10644514) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID10644514
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C22H27N3O2S/c1-23-19-10-9-17(16-21(19)28-22(23)26)6-5-11-24-12-14-25(15-13-24)18-7-3-4-8-20(18)27-2/h3-4,7-10,16H,5-6,11-15H2,1-2H3
InChIKeyHQRJJQDPSVJHQO-UHFFFAOYSA-N
XLogP3.36
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3-methyl-3H-benzothiazol-2-one
CID 10501785
6-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3H-benzothiazol-2-one
CID 10524876
6-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10547091
6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-3H-benzothiazol-2-one
CID 10691383
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
6-{2-[4-(2-Hydroxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-3H-benzothiazol-2-one
CID 10499348
6-{2-[4-(2-Hydroxy-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 10832055
3-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzothiazol-2-one
CID 118713684
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
CID 118713688
5-HT1A modulator 1
CID 9821397
3-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)benzothiazol-2(3h)-one
CID 118713588
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3H-benzothiazol-2-one
CID 19437824

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one (CID 10644514) is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1.
What is the InChIKey of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is HQRJJQDPSVJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-19-10-9-17(16-21(19)28-22(23)26)6-5-11-24-12-14-25(15-13-24)18-7-3-4-8-20(18)27-2/h3-4,7-10,16H,5-6,11-15H2,1-2H3.
What are the key properties of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one?
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 10644514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).