(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol

C23H27N3O2S — CID 155529011

IUPAC(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNC[C@H](O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3/t20-/m0/s1
InChIKeyYOIPDYXMOWADRA-FQEVSTJZSA-N
MW409.56 g/mol
LogP3.33
Rot. Bonds8

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

(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 155529011) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID155529011
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNC[C@H](O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1
InChIInChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3/t20-/m0/s1
InChIKeyYOIPDYXMOWADRA-FQEVSTJZSA-N
XLogP3.33
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.33
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-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of (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) is (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CNC[C@H](O)CN1CCc2c(cccc2OCc2ccc(-c3nccs3)cc2)C1.
What is the InChIKey of (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is YOIPDYXMOWADRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-24-13-20(27)15-26-11-9-21-19(14-26)3-2-4-22(21)28-16-17-5-7-18(8-6-17)23-25-10-12-29-23/h2-8,10,12,20,24,27H,9,11,13-16H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
(2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 409.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(methylamino)-3-[5-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 155529011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).