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

C22H27N3O2S — CID 10524876

IUPAC6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-27-20-8-3-2-7-19(20)25-14-12-24(13-15-25)11-5-4-6-17-9-10-18-21(16-17)28-22(26)23-18/h2-3,7-10,16H,4-6,11-15H2,1H3,(H,23,26)
InChIKeySQRYTINGRXASNH-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.74
Rot. Bonds7

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

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10524876) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
PubChem CID10524876
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C22H27N3O2S/c1-27-20-8-3-2-7-19(20)25-14-12-24(13-15-25)11-5-4-6-17-9-10-18-21(16-17)28-22(26)23-18/h2-3,7-10,16H,4-6,11-15H2,1H3,(H,23,26)
InChIKeySQRYTINGRXASNH-UHFFFAOYSA-N
XLogP3.74
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one (CID 10524876) is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCCc2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is SQRYTINGRXASNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-27-20-8-3-2-7-19(20)25-14-12-24(13-15-25)11-5-4-6-17-9-10-18-21(16-17)28-22(26)23-18/h2-3,7-10,16H,4-6,11-15H2,1H3,(H,23,26).
What are the key properties of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one?
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10524876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).