4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

C29H33N3O2S — CID 57402248

IUPAC4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIInChI=1S/C29H33N3O2S/c33-26-10-9-25(28-27(26)31-29(34)35-28)12-16-30-15-11-21-5-4-6-22(19-21)20-32-17-13-24(14-18-32)23-7-2-1-3-8-23/h1-10,19,24,30,33H,11-18,20H2,(H,31,34)
InChIKeyOTFKRZPKIDQXLE-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.05
Rot. Bonds9

About 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 57402248) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID57402248
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIInChI=1S/C29H33N3O2S/c33-26-10-9-25(28-27(26)31-29(34)35-28)12-16-30-15-11-21-5-4-6-22(19-21)20-32-17-13-24(14-18-32)23-7-2-1-3-8-23/h1-10,19,24,30,33H,11-18,20H2,(H,31,34)
InChIKeyOTFKRZPKIDQXLE-UHFFFAOYSA-N
XLogP5.05
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
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 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 57402248) is 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CCNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1.
What is the InChIKey of 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is OTFKRZPKIDQXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c33-26-10-9-25(28-27(26)31-29(34)35-28)12-16-30-15-11-21-5-4-6-22(19-21)20-32-17-13-24(14-18-32)23-7-2-1-3-8-23/h1-10,19,24,30,33H,11-18,20H2,(H,31,34).
What are the key properties of 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 487.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 57402248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).