(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol

C22H27N3O2S — CID 177382836

IUPAC(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIInChI=1S/C22H27N3O2S/c1-23-13-20(26)15-25(2)14-19-7-3-4-9-21(19)27-16-17-6-5-8-18(12-17)22-24-10-11-28-22/h3-12,20,23,26H,13-16H2,1-2H3/t20-/m0/s1
InChIKeyWYAODYBTCNOEPW-FQEVSTJZSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds10

About (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol

(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (PubChem CID 177382836) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
PubChem CID177382836
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIInChI=1S/C22H27N3O2S/c1-23-13-20(26)15-25(2)14-19-7-3-4-9-21(19)27-16-17-6-5-8-18(12-17)22-24-10-11-28-22/h3-12,20,23,26H,13-16H2,1-2H3/t20-/m0/s1
InChIKeyWYAODYBTCNOEPW-FQEVSTJZSA-N
XLogP3.40
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol with MolForge

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Related Compounds

(2S,3S)-N-[[2-methoxy-5-(1,3-thiazol-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 9929728
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-[4-(1,3-thiazol-2-yl)phenoxy]propan-2-ol
CID 13590031
{Methyl-[2-(3-thiazol-2-yl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid
CID 44444281
2-[2-(4,5-dihydro-1H-imidazol-2-ylmethoxy)phenyl]-1,3-thiazole
CID 44362196
1-(methylamino)-3-[5-[4-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155519144
(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155529011
(2R)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155529624
1-(methylamino)-3-[5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155546573
1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155547731
1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 155559000
Carm1-IN-5
CID 171391826
(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
CID 177382831

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (CID 177382836) is (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is CNC[C@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1.
What is the InChIKey of (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The InChIKey is WYAODYBTCNOEPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-13-20(26)15-25(2)14-19-7-3-4-9-21(19)27-16-17-6-5-8-18(12-17)22-24-10-11-28-22/h3-12,20,23,26H,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
(2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol has a molecular weight of 397.54 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(methylamino)-3-[methyl-[[2-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 177382836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).