[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone

C48H55N3O5SSi — CID 70168365

IUPAC[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone
SMILESCOc1c(C(=O)N2CCC(Nc3ccc(CCNCC(O)COc4ccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc4)cc3)CC2)sc2ccccc12
InChIInChI=1S/C48H55N3O5SSi/c1-48(2,3)58(41-13-7-5-8-14-41,42-15-9-6-10-16-42)56-40-25-23-39(24-26-40)55-34-38(52)33-49-30-27-35-19-21-36(22-20-35)50-37-28-31-51(32-29-37)47(53)46-45(54-4)43-17-11-12-18-44(43)57-46/h5-26,37-38,49-50,52H,27-34H2,1-4H3
InChIKeyWCSDXDHUGFNDHS-UHFFFAOYSA-N
MW814.14 g/mol
LogP8.14
Rot. Bonds16

About [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone

[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone (PubChem CID 70168365) has the molecular formula C48H55N3O5SSi and a molecular weight of 814.14 g/mol. Its IUPAC name is [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone
PubChem CID70168365
Molecular FormulaC48H55N3O5SSi
Molecular Weight814.14 g/mol
Exact Mass813.36
IUPAC Name[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone
SMILESCOc1c(C(=O)N2CCC(Nc3ccc(CCNCC(O)COc4ccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc4)cc3)CC2)sc2ccccc12
InChIInChI=1S/C48H55N3O5SSi/c1-48(2,3)58(41-13-7-5-8-14-41,42-15-9-6-10-16-42)56-40-25-23-39(24-26-40)55-34-38(52)33-49-30-27-35-19-21-36(22-20-35)50-37-28-31-51(32-29-37)47(53)46-45(54-4)43-17-11-12-18-44(43)57-46/h5-26,37-38,49-50,52H,27-34H2,1-4H3
InChIKeyWCSDXDHUGFNDHS-UHFFFAOYSA-N
XLogP8.14
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.14
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2S)-3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]-N-[3-(4-fluoroanilino)-3-oxopropyl]piperidine-1-carboxamide
CID 70031812
4-[4-[2-[[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 10302477
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-[3-(4-methylphenyl)-3-oxopropyl]piperidine-1-carboxamide
CID 10166934
4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 10303404
4-[2-hydroxy-3-[2-[4-[[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]amino]phenyl]ethylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 70034019
N-[(4-fluorophenyl)methyl]-4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethoxy]anilino]piperidine-1-carboxamide
CID 10166207
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
methyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
CID 12608406
2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-1-morpholin-4-ylethanone
CID 67826771
4-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]-N-octylpiperidine-1-carboxamide
CID 18173860

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone (CID 70168365) is [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone is COc1c(C(=O)N2CCC(Nc3ccc(CCNCC(O)COc4ccc(O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)cc4)cc3)CC2)sc2ccccc12.
What is the InChIKey of [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone?
The InChIKey is WCSDXDHUGFNDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N3O5SSi/c1-48(2,3)58(41-13-7-5-8-14-41,42-15-9-6-10-16-42)56-40-25-23-39(24-26-40)55-34-38(52)33-49-30-27-35-19-21-36(22-20-35)50-37-28-31-51(32-29-37)47(53)46-45(54-4)43-17-11-12-18-44(43)57-46/h5-26,37-38,49-50,52H,27-34H2,1-4H3.
What are the key properties of [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone?
[4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone has a molecular weight of 814.14 g/mol, XLogP of 8.14, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[[3-[4-[tert-butyl(diphenyl)silyl]oxyphenoxy]-2-hydroxypropyl]amino]ethyl]anilino]piperidin-1-yl]-(3-methoxy-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 70168365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).