1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C20H31N3O3S — CID 45198212

IUPAC1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCc2cscn2)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C20H31N3O3S/c1-15(2)23(3)11-18(24)12-26-20-9-16(5-6-19(20)25-4)10-21-8-7-17-13-27-14-22-17/h5-6,9,13-15,18,21,24H,7-8,10-12H2,1-4H3
InChIKeyBYFTUWPHQAUFDH-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.56
Rot. Bonds12

About 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 45198212) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID45198212
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1ccc(CNCCc2cscn2)cc1OCC(O)CN(C)C(C)C
InChIInChI=1S/C20H31N3O3S/c1-15(2)23(3)11-18(24)12-26-20-9-16(5-6-19(20)25-4)10-21-8-7-17-13-27-14-22-17/h5-6,9,13-15,18,21,24H,7-8,10-12H2,1-4H3
InChIKeyBYFTUWPHQAUFDH-UHFFFAOYSA-N
XLogP2.56
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 25382567
1-[2-methoxy-4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45226604
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
(2R)-1-[5-[[(2-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42474053
1-[4-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45230970
(2S)-1-[2-methoxy-5-[[3-(2-methylimidazol-1-yl)propylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42513918
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502
2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]ethanol
CID 110878918
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 45198212) is 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1ccc(CNCCc2cscn2)cc1OCC(O)CN(C)C(C)C.
What is the InChIKey of 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is BYFTUWPHQAUFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15(2)23(3)11-18(24)12-26-20-9-16(5-6-19(20)25-4)10-21-8-7-17-13-27-14-22-17/h5-6,9,13-15,18,21,24H,7-8,10-12H2,1-4H3.
What are the key properties of 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 393.55 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 45198212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).