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

C29H33N3O3S — CID 24901140

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIInChI=1S/C29H33N3O3S/c33-25-10-9-24(28-27(25)31-29(35)36-28)26(34)18-30-14-11-20-5-4-6-21(17-20)19-32-15-12-23(13-16-32)22-7-2-1-3-8-22/h1-10,17,23,26,30,33-34H,11-16,18-19H2,(H,31,35)/t26-/m0/s1
InChIKeyQLAUZPPGGRVYJJ-SANMLTNESA-N
MW503.67 g/mol
LogP4.54
Rot. Bonds9

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 24901140) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID24901140
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1
InChIInChI=1S/C29H33N3O3S/c33-25-10-9-24(28-27(25)31-29(35)36-28)26(34)18-30-14-11-20-5-4-6-21(17-20)19-32-15-12-23(13-16-32)22-7-2-1-3-8-22/h1-10,17,23,26,30,33-34H,11-16,18-19H2,(H,31,35)/t26-/m0/s1
InChIKeyQLAUZPPGGRVYJJ-SANMLTNESA-N
XLogP4.54
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.54
H-Bond Donors ≤ 54
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 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 24901140) is 4-hydroxy-7-[(1R)-1-hydroxy-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-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is QLAUZPPGGRVYJJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N3O3S/c33-25-10-9-24(28-27(25)31-29(35)36-28)26(34)18-30-14-11-20-5-4-6-21(17-20)19-32-15-12-23(13-16-32)22-7-2-1-3-8-22/h1-10,17,23,26,30,33-34H,11-16,18-19H2,(H,31,35)/t26-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 503.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24901140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).