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

C21H25N3O2S — CID 10691383

IUPAC6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCc2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C21H25N3O2S/c1-26-19-7-3-2-6-18(19)24-13-11-23(12-14-24)10-4-5-16-8-9-17-20(15-16)27-21(25)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H,22,25)
InChIKeyWTWQUACMZXIMOE-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.35
Rot. Bonds6

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

6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10691383) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one
PubChem CID10691383
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCc2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C21H25N3O2S/c1-26-19-7-3-2-6-18(19)24-13-11-23(12-14-24)10-4-5-16-8-9-17-20(15-16)27-21(25)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H,22,25)
InChIKeyWTWQUACMZXIMOE-UHFFFAOYSA-N
XLogP3.35
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one with MolForge

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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-{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
N-(2-ethoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 705124
5-HT1A modulator 1
CID 9821397
6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-3-methyl-3H-benzothiazol-2-one
CID 10644514
3-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)benzothiazol-2(3h)-one
CID 118713588
N-(2-methoxyphenyl)-3-(2-oxo(3-hydrobenzothiazol-3-yl))propanamide
CID 767792

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one (CID 10691383) is 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCc2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is WTWQUACMZXIMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-19-7-3-2-6-18(19)24-13-11-23(12-14-24)10-4-5-16-8-9-17-20(15-16)27-21(25)22-17/h2-3,6-9,15H,4-5,10-14H2,1H3,(H,22,25).
What are the key properties of 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one?
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 383.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10691383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).