[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate

C30H32N2O3S — CID 66657979

IUPAC[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(OCCC2CCN(c3nc4ccc(-c5ccccc5)cc4s3)CC2)c1
InChIInChI=1S/C30H32N2O3S/c1-2-7-29(33)35-26-11-6-10-25(21-26)34-19-16-22-14-17-32(18-15-22)30-31-27-13-12-24(20-28(27)36-30)23-8-4-3-5-9-23/h3-6,8-13,20-22H,2,7,14-19H2,1H3
InChIKeyGTFPKGSDWPMLCF-UHFFFAOYSA-N
MW500.66 g/mol
LogP7.35
Rot. Bonds9

About [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate

[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate (PubChem CID 66657979) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate.

Molecular Properties

Compound Name[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate
PubChem CID66657979
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(OCCC2CCN(c3nc4ccc(-c5ccccc5)cc4s3)CC2)c1
InChIInChI=1S/C30H32N2O3S/c1-2-7-29(33)35-26-11-6-10-25(21-26)34-19-16-22-14-17-32(18-15-22)30-31-27-13-12-24(20-28(27)36-30)23-8-4-3-5-9-23/h3-6,8-13,20-22H,2,7,14-19H2,1H3
InChIKeyGTFPKGSDWPMLCF-UHFFFAOYSA-N
XLogP7.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate?
The IUPAC name of [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate (CID 66657979) is [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate.
What is the SMILES notation for [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate?
The canonical SMILES for [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate is CCCC(=O)Oc1cccc(OCCC2CCN(c3nc4ccc(-c5ccccc5)cc4s3)CC2)c1.
What is the InChIKey of [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate?
The InChIKey is GTFPKGSDWPMLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-2-7-29(33)35-26-11-6-10-25(21-26)34-19-16-22-14-17-32(18-15-22)30-31-27-13-12-24(20-28(27)36-30)23-8-4-3-5-9-23/h3-6,8-13,20-22H,2,7,14-19H2,1H3.
What are the key properties of [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate?
[3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate has a molecular weight of 500.66 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-(6-phenyl-1,3-benzothiazol-2-yl)piperidin-4-yl]ethoxy]phenyl] butanoate is sourced from PubChem (CID 66657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).