1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol

C23H35N3O4S — CID 45211381

IUPAC1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCCCc2scnc2C)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C23H35N3O4S/c1-17-23(31-16-25-17)4-3-9-24-13-18-5-6-21(22(12-18)29-2)30-15-20(28)14-26-10-7-19(27)8-11-26/h5-6,12,16,19-20,24,27-28H,3-4,7-11,13-15H2,1-2H3
InChIKeyZUCLWFWRXJJECV-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.38
Rot. Bonds12

About 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol

1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol (PubChem CID 45211381) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol
PubChem CID45211381
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol
SMILESCOc1cc(CNCCCc2scnc2C)ccc1OCC(O)CN1CCC(O)CC1
InChIInChI=1S/C23H35N3O4S/c1-17-23(31-16-25-17)4-3-9-24-13-18-5-6-21(22(12-18)29-2)30-15-20(28)14-26-10-7-19(27)8-11-26/h5-6,12,16,19-20,24,27-28H,3-4,7-11,13-15H2,1-2H3
InChIKeyZUCLWFWRXJJECV-UHFFFAOYSA-N
XLogP2.38
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 30851907
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45232482
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 42393375
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42212119
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45230519
1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 26315056

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The IUPAC name of 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol (CID 45211381) is 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The canonical SMILES for 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol is COc1cc(CNCCCc2scnc2C)ccc1OCC(O)CN1CCC(O)CC1.
What is the InChIKey of 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol?
The InChIKey is ZUCLWFWRXJJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-17-23(31-16-25-17)4-3-9-24-13-18-5-6-21(22(12-18)29-2)30-15-20(28)14-26-10-7-19(27)8-11-26/h5-6,12,16,19-20,24,27-28H,3-4,7-11,13-15H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol?
1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol has a molecular weight of 449.62 g/mol, XLogP of 2.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 45211381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).