2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole

C41H39N7S2 — CID 159705087

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole
SMILESCC(c1ccc2nccnc2c1)c1cnc(N2CCc3ccccc3C2)s1.CC(c1ccncc1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C22H20N4S.C19H19N3S/c1-15(17-6-7-19-20(12-17)24-10-9-23-19)21-13-25-22(27-21)26-11-8-16-4-2-3-5-18(16)14-26;1-14(15-6-9-20-10-7-15)18-12-21-19(23-18)22-11-8-16-4-2-3-5-17(16)13-22/h2-7,9-10,12-13,15H,8,11,14H2,1H3;2-7,9-10,12,14H,8,11,13H2,1H3
InChIKeyMYCLZLURRGFESQ-UHFFFAOYSA-N
MW693.95 g/mol
LogP9.05
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole (PubChem CID 159705087) has the molecular formula C41H39N7S2 and a molecular weight of 693.95 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole
PubChem CID159705087
Molecular FormulaC41H39N7S2
Molecular Weight693.95 g/mol
Exact Mass693.27
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole
SMILESCC(c1ccc2nccnc2c1)c1cnc(N2CCc3ccccc3C2)s1.CC(c1ccncc1)c1cnc(N2CCc3ccccc3C2)s1
InChIInChI=1S/C22H20N4S.C19H19N3S/c1-15(17-6-7-19-20(12-17)24-10-9-23-19)21-13-25-22(27-21)26-11-8-16-4-2-3-5-18(16)14-26;1-14(15-6-9-20-10-7-15)18-12-21-19(23-18)22-11-8-16-4-2-3-5-17(16)13-22/h2-7,9-10,12-13,15H,8,11,14H2,1H3;2-7,9-10,12,14H,8,11,13H2,1H3
InChIKeyMYCLZLURRGFESQ-UHFFFAOYSA-N
XLogP9.05
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.95
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole (CID 159705087) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole is CC(c1ccc2nccnc2c1)c1cnc(N2CCc3ccccc3C2)s1.CC(c1ccncc1)c1cnc(N2CCc3ccccc3C2)s1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole?
The InChIKey is MYCLZLURRGFESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S.C19H19N3S/c1-15(17-6-7-19-20(12-17)24-10-9-23-19)21-13-25-22(27-21)26-11-8-16-4-2-3-5-18(16)14-26;1-14(15-6-9-20-10-7-15)18-12-21-19(23-18)22-11-8-16-4-2-3-5-17(16)13-22/h2-7,9-10,12-13,15H,8,11,14H2,1H3;2-7,9-10,12,14H,8,11,13H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole has a molecular weight of 693.95 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-pyridin-4-ylethyl)-1,3-thiazole;2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole is sourced from PubChem (CID 159705087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).