1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol

C17H23N3O3S2 — CID 126827061

IUPAC1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol
SMILESCCS(=O)(=O)N1CCc2c(cccc2NCc2ncc(C(C)O)s2)C1
InChIInChI=1S/C17H23N3O3S2/c1-3-25(22,23)20-8-7-14-13(11-20)5-4-6-15(14)18-10-17-19-9-16(24-17)12(2)21/h4-6,9,12,18,21H,3,7-8,10-11H2,1-2H3
InChIKeyMJNIYVURVLQKGF-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol

1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol (PubChem CID 126827061) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol
PubChem CID126827061
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol
SMILESCCS(=O)(=O)N1CCc2c(cccc2NCc2ncc(C(C)O)s2)C1
InChIInChI=1S/C17H23N3O3S2/c1-3-25(22,23)20-8-7-14-13(11-20)5-4-6-15(14)18-10-17-19-9-16(24-17)12(2)21/h4-6,9,12,18,21H,3,7-8,10-11H2,1-2H3
InChIKeyMJNIYVURVLQKGF-UHFFFAOYSA-N
XLogP2.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol (CID 126827061) is 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol is CCS(=O)(=O)N1CCc2c(cccc2NCc2ncc(C(C)O)s2)C1.
What is the InChIKey of 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is MJNIYVURVLQKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-3-25(22,23)20-8-7-14-13(11-20)5-4-6-15(14)18-10-17-19-9-16(24-17)12(2)21/h4-6,9,12,18,21H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol?
1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 381.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]methyl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 126827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).