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

C22H27N3O2S — CID 177382833

IUPAC(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1
InChIInChI=1S/C22H27N3O2S/c1-23-11-20(26)13-25(2)12-19-5-3-4-6-22(19)27-14-17-7-9-18(10-8-17)21-15-28-16-24-21/h3-10,15-16,20,23,26H,11-14H2,1-2H3/t20-/m0/s1
InChIKeyBFQFZLZUYSLBRQ-FQEVSTJZSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds10

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

(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (PubChem CID 177382833) 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-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
PubChem CID177382833
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol
SMILESCNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1
InChIInChI=1S/C22H27N3O2S/c1-23-11-20(26)13-25(2)12-19-5-3-4-6-22(19)27-14-17-7-9-18(10-8-17)21-15-28-16-24-21/h3-10,15-16,20,23,26H,11-14H2,1-2H3/t20-/m0/s1
InChIKeyBFQFZLZUYSLBRQ-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol (CID 177382833) is (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-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-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1.
What is the InChIKey of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
The InChIKey is BFQFZLZUYSLBRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-23-11-20(26)13-25(2)12-19-5-3-4-6-22(19)27-14-17-7-9-18(10-8-17)21-15-28-16-24-21/h3-10,15-16,20,23,26H,11-14H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol?
(2S)-1-(methylamino)-3-[methyl-[[2-[[4-(1,3-thiazol-4-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-4-yl)phenyl]methoxy]phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 177382833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).