1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

C20H19F3N4O3S — CID 59443664

IUPAC1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(C(F)(F)F)cc2OC2CCCc3cnccc32)n1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)12-6-17(30-16-3-1-2-11-7-24-5-4-13(11)16)18(25-8-12)27-19-26-14(10-31-19)15(29)9-28/h4-8,10,15-16,28-29H,1-3,9H2,(H,25,26,27)
InChIKeyRWDTYOZSUXDCPF-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.18
Rot. Bonds6

About 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol

1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (PubChem CID 59443664) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
PubChem CID59443664
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol
SMILESOCC(O)c1csc(Nc2ncc(C(F)(F)F)cc2OC2CCCc3cnccc32)n1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)12-6-17(30-16-3-1-2-11-7-24-5-4-13(11)16)18(25-8-12)27-19-26-14(10-31-19)15(29)9-28/h4-8,10,15-16,28-29H,1-3,9H2,(H,25,26,27)
InChIKeyRWDTYOZSUXDCPF-UHFFFAOYSA-N
XLogP4.18
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol (CID 59443664) is 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is OCC(O)c1csc(Nc2ncc(C(F)(F)F)cc2OC2CCCc3cnccc32)n1.
What is the InChIKey of 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
The InChIKey is RWDTYOZSUXDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)12-6-17(30-16-3-1-2-11-7-24-5-4-13(11)16)18(25-8-12)27-19-26-14(10-31-19)15(29)9-28/h4-8,10,15-16,28-29H,1-3,9H2,(H,25,26,27).
What are the key properties of 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol?
1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol has a molecular weight of 452.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(5,6,7,8-tetrahydroisoquinolin-5-yloxy)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-thiazol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 59443664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).