(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol

C22H27N3O2S — CID 177382834

IUPAC(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1
InChIInChI=1S/C22H27N3O2S/c1-23-11-20(26)14-25(2)13-19-5-3-4-6-21(19)27-15-17-7-9-18(10-8-17)22-12-24-16-28-22/h3-10,12,16,20,23,26H,11,13-15H2,1-2H3/t20-/m0/s1
InChIKeyQNBYZAPNKWTVTR-FQEVSTJZSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds10

About (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol

(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (PubChem CID 177382834) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
PubChem CID177382834
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1
InChIInChI=1S/C22H27N3O2S/c1-23-11-20(26)14-25(2)13-19-5-3-4-6-21(19)27-15-17-7-9-18(10-8-17)22-12-24-16-28-22/h3-10,12,16,20,23,26H,11,13-15H2,1-2H3/t20-/m0/s1
InChIKeyQNBYZAPNKWTVTR-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

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Related Compounds

1-(2-(2-Ethoxyphenyl)-1-(thiazol-5-yl)ethyl)piperazine
CID 44414749
(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)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
2-methoxy-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
CID 71292839
2-[2-hydroxyethyl-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]amino]ethanol
CID 71292847
2-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 71292896
3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 71292903
1-cyclopropyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
CID 71292929
2-[2-hydroxyethyl-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]amino]ethanol
CID 71292980
N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pentan-3-amine
CID 71293056

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (CID 177382834) is (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1.
What is the InChIKey of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The InChIKey is QNBYZAPNKWTVTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-11-20(26)14-25(2)13-19-5-3-4-6-21(19)27-15-17-7-9-18(10-8-17)22-12-24-16-28-22/h3-10,12,16,20,23,26H,11,13-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-5-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-[[4-(1,3-thiazol-5-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 177382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).