2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole

C17H20N2OS — CID 114803063

IUPAC2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole
SMILESc1cc2c(cc1-c1csc(C3CCCOC3)n1)CCNC2
InChIInChI=1S/C17H20N2OS/c1-2-15(10-20-7-1)17-19-16(11-21-17)13-3-4-14-9-18-6-5-12(14)8-13/h3-4,8,11,15,18H,1-2,5-7,9-10H2
InChIKeyKYGMANDHIYKRJA-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.35
Rot. Bonds2

About 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole

2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole (PubChem CID 114803063) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole
PubChem CID114803063
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole
SMILESc1cc2c(cc1-c1csc(C3CCCOC3)n1)CCNC2
InChIInChI=1S/C17H20N2OS/c1-2-15(10-20-7-1)17-19-16(11-21-17)13-3-4-14-9-18-6-5-12(14)8-13/h3-4,8,11,15,18H,1-2,5-7,9-10H2
InChIKeyKYGMANDHIYKRJA-UHFFFAOYSA-N
XLogP3.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole?
The IUPAC name of 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole (CID 114803063) is 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole.
What is the SMILES notation for 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole?
The canonical SMILES for 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole is c1cc2c(cc1-c1csc(C3CCCOC3)n1)CCNC2.
What is the InChIKey of 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole?
The InChIKey is KYGMANDHIYKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-2-15(10-20-7-1)17-19-16(11-21-17)13-3-4-14-9-18-6-5-12(14)8-13/h3-4,8,11,15,18H,1-2,5-7,9-10H2.
What are the key properties of 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole?
2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole has a molecular weight of 300.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3-thiazole is sourced from PubChem (CID 114803063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).