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

C22H27N3O2S — CID 118713588

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H27N3O2S/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyYMKGMHBARYYHNZ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.67
Rot. Bonds7

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

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (PubChem CID 118713588) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
PubChem CID118713588
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C22H27N3O2S/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyYMKGMHBARYYHNZ-UHFFFAOYSA-N
XLogP3.67
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one (CID 118713588) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
The InChIKey is YMKGMHBARYYHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).