3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one

C25H33N3O2S — CID 118713688

IUPAC3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C25H33N3O2S/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyNYJOPJZTQHSSGZ-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.84
Rot. Bonds10

About 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one

3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one (PubChem CID 118713688) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
PubChem CID118713688
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C25H33N3O2S/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyNYJOPJZTQHSSGZ-UHFFFAOYSA-N
XLogP4.84
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.84
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-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one (CID 118713688) is 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one is COc1ccccc1N1CCN(CCCCCCCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one?
The InChIKey is NYJOPJZTQHSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3.
What are the key properties of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one?
3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one has a molecular weight of 439.63 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 118713688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).