2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

C16H17N3O2S — CID 126832214

IUPAC2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cnc(OC)c3ccccc23)o1
InChIInChI=1S/C16H17N3O2S/c1-3-6-14-18-19-16(21-14)22-10-11-9-17-15(20-2)13-8-5-4-7-12(11)13/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeySNNMIMZRSDMCGW-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.87
Rot. Bonds6

About 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 126832214) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
PubChem CID126832214
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cnc(OC)c3ccccc23)o1
InChIInChI=1S/C16H17N3O2S/c1-3-6-14-18-19-16(21-14)22-10-11-9-17-15(20-2)13-8-5-4-7-12(11)13/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeySNNMIMZRSDMCGW-UHFFFAOYSA-N
XLogP3.87
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (CID 126832214) is 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(SCc2cnc(OC)c3ccccc23)o1.
What is the InChIKey of 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is SNNMIMZRSDMCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-3-6-14-18-19-16(21-14)22-10-11-9-17-15(20-2)13-8-5-4-7-12(11)13/h4-5,7-9H,3,6,10H2,1-2H3.
What are the key properties of 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 315.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxyisoquinolin-4-yl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 126832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).