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

C22H25N3O2S — CID 155547731

IUPAC1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Oc2cccc(-c3nccs3)c2)C1
InChIInChI=1S/C22H25N3O2S/c1-23-13-18(26)15-25-10-8-20-17(14-25)5-3-7-21(20)27-19-6-2-4-16(12-19)22-24-9-11-28-22/h2-7,9,11-12,18,23,26H,8,10,13-15H2,1H3
InChIKeyLYMQYBKKMKSZTD-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.54
Rot. Bonds7

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

1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (PubChem CID 155547731) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
PubChem CID155547731
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Oc2cccc(-c3nccs3)c2)C1
InChIInChI=1S/C22H25N3O2S/c1-23-13-18(26)15-25-10-8-20-17(14-25)5-3-7-21(20)27-19-6-2-4-16(12-19)22-24-9-11-28-22/h2-7,9,11-12,18,23,26H,8,10,13-15H2,1H3
InChIKeyLYMQYBKKMKSZTD-UHFFFAOYSA-N
XLogP3.54
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol (CID 155547731) is 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is CNCC(O)CN1CCc2c(cccc2Oc2cccc(-c3nccs3)c2)C1.
What is the InChIKey of 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
The InChIKey is LYMQYBKKMKSZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-23-13-18(26)15-25-10-8-20-17(14-25)5-3-7-21(20)27-19-6-2-4-16(12-19)22-24-9-11-28-22/h2-7,9,11-12,18,23,26H,8,10,13-15H2,1H3.
What are the key properties of 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol?
1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol has a molecular weight of 395.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[5-[3-(1,3-thiazol-2-yl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol is sourced from PubChem (CID 155547731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).