3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole

C27H29N3O2S — CID 11431078

IUPAC3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3
InChIKeyYBIMOWBVWDOCHJ-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.64
Rot. Bonds8

About 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 11431078) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID11431078
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCOc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3
InChIKeyYBIMOWBVWDOCHJ-UHFFFAOYSA-N
XLogP5.64
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole (CID 11431078) is 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole is COc1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is YBIMOWBVWDOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-31-22-11-13-23(14-12-22)32-25(21-7-3-2-4-8-21)15-16-29-17-19-30(20-18-29)27-24-9-5-6-10-26(24)33-28-27/h2-14,25H,15-20H2,1H3.
What are the key properties of 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 459.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 11431078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).