[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone

C29H30N2O4S — CID 135302339

IUPAC[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone
SMILESCOc1ccc2nc(-c3cccc(C(=O)N4CCC(C(c5ccccc5)C(O)OC)CC4)c3)sc2c1
InChIInChI=1S/C29H30N2O4S/c1-34-23-11-12-24-25(18-23)36-27(30-24)21-9-6-10-22(17-21)28(32)31-15-13-20(14-16-31)26(29(33)35-2)19-7-4-3-5-8-19/h3-12,17-18,20,26,29,33H,13-16H2,1-2H3
InChIKeyCHBIYARAJYLOSJ-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.57
Rot. Bonds7

About [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone

[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone (PubChem CID 135302339) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone
PubChem CID135302339
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone
SMILESCOc1ccc2nc(-c3cccc(C(=O)N4CCC(C(c5ccccc5)C(O)OC)CC4)c3)sc2c1
InChIInChI=1S/C29H30N2O4S/c1-34-23-11-12-24-25(18-23)36-27(30-24)21-9-6-10-22(17-21)28(32)31-15-13-20(14-16-31)26(29(33)35-2)19-7-4-3-5-8-19/h3-12,17-18,20,26,29,33H,13-16H2,1-2H3
InChIKeyCHBIYARAJYLOSJ-UHFFFAOYSA-N
XLogP5.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[3-(6-methoxy-1,3-benzothiazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-2-phenylacetate
CID 135302389
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
(3-methoxyphenyl)-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 55574894
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
[2-(2-hydroxy-5-methoxyphenyl)-1,3-benzothiazol-6-yl]-pyrrolidin-1-ylmethanone
CID 135503693
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
3-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55517416
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 146404562
(4-benzylphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115145
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone (CID 135302339) is [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone is COc1ccc2nc(-c3cccc(C(=O)N4CCC(C(c5ccccc5)C(O)OC)CC4)c3)sc2c1.
What is the InChIKey of [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone?
The InChIKey is CHBIYARAJYLOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-34-23-11-12-24-25(18-23)36-27(30-24)21-9-6-10-22(17-21)28(32)31-15-13-20(14-16-31)26(29(33)35-2)19-7-4-3-5-8-19/h3-12,17-18,20,26,29,33H,13-16H2,1-2H3.
What are the key properties of [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone?
[4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone has a molecular weight of 502.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methoxy-1-phenylethyl)piperidin-1-yl]-[3-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 135302339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).