2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

C18H20N4OS — CID 96997094

IUPAC2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCc1nc(CN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cs1
InChIInChI=1S/C18H20N4OS/c1-3-17-19-15(11-24-17)10-22-9-14-7-5-4-6-13(14)8-16(22)18-21-20-12(2)23-18/h4-7,11,16H,3,8-10H2,1-2H3/t16-/m0/s1
InChIKeyAXZCOANVYMIIAI-INIZCTEOSA-N
MW340.45 g/mol
LogP3.70
Rot. Bonds4

About 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole

2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 96997094) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID96997094
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
SMILESCCc1nc(CN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cs1
InChIInChI=1S/C18H20N4OS/c1-3-17-19-15(11-24-17)10-22-9-14-7-5-4-6-13(14)8-16(22)18-21-20-12(2)23-18/h4-7,11,16H,3,8-10H2,1-2H3/t16-/m0/s1
InChIKeyAXZCOANVYMIIAI-INIZCTEOSA-N
XLogP3.70
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole (CID 96997094) is 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is CCc1nc(CN2Cc3ccccc3C[C@H]2c2nnc(C)o2)cs1.
What is the InChIKey of 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is AXZCOANVYMIIAI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-3-17-19-15(11-24-17)10-22-9-14-7-5-4-6-13(14)8-16(22)18-21-20-12(2)23-18/h4-7,11,16H,3,8-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole?
2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 340.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 96997094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).