1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C22H33N3O2S — CID 45179733

IUPAC1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)sc1C
InChIInChI=1S/C22H33N3O2S/c1-17-18(2)28-22(24-17)10-11-23-14-19-8-4-5-9-21(19)27-16-20(26)15-25-12-6-3-7-13-25/h4-5,8-9,20,23,26H,3,6-7,10-16H2,1-2H3
InChIKeyXRNBMVYSKVBUSB-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.32
Rot. Bonds10

About 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 45179733) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID45179733
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)sc1C
InChIInChI=1S/C22H33N3O2S/c1-17-18(2)28-22(24-17)10-11-23-14-19-8-4-5-9-21(19)27-16-20(26)15-25-12-6-3-7-13-25/h4-5,8-9,20,23,26H,3,6-7,10-16H2,1-2H3
InChIKeyXRNBMVYSKVBUSB-UHFFFAOYSA-N
XLogP3.32
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 26329363
1-[2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45231776
(2S)-1-[2-[(2-pyrrolidin-1-ylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 51634139
(2S)-1-[2-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25485763
(2S)-1-[2-[(2-phenylethylamino)methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25459077
(2S)-1-[2-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 42211297
1-[2-[[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethylamino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45193526
1-[2-[[(1-phenylcyclopropyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45246484
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 45179733) is 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is Cc1nc(CCNCc2ccccc2OCC(O)CN2CCCCC2)sc1C.
What is the InChIKey of 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is XRNBMVYSKVBUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-17-18(2)28-22(24-17)10-11-23-14-19-8-4-5-9-21(19)27-16-20(26)15-25-12-6-3-7-13-25/h4-5,8-9,20,23,26H,3,6-7,10-16H2,1-2H3.
What are the key properties of 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 403.59 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 45179733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).