2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine

C17H21N5OS — CID 38992590

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine
SMILESCCNc1nc(SCc2noc(C(C)(C)C)n2)nc2ccccc12
InChIInChI=1S/C17H21N5OS/c1-5-18-14-11-8-6-7-9-12(11)19-16(21-14)24-10-13-20-15(23-22-13)17(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19,21)
InChIKeyMYABAMALHBEHJP-UHFFFAOYSA-N
MW343.46 g/mol
LogP4.03
Rot. Bonds5

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine (PubChem CID 38992590) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine
PubChem CID38992590
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine
SMILESCCNc1nc(SCc2noc(C(C)(C)C)n2)nc2ccccc12
InChIInChI=1S/C17H21N5OS/c1-5-18-14-11-8-6-7-9-12(11)19-16(21-14)24-10-13-20-15(23-22-13)17(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19,21)
InChIKeyMYABAMALHBEHJP-UHFFFAOYSA-N
XLogP4.03
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine (CID 38992590) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine is CCNc1nc(SCc2noc(C(C)(C)C)n2)nc2ccccc12.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine?
The InChIKey is MYABAMALHBEHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-5-18-14-11-8-6-7-9-12(11)19-16(21-14)24-10-13-20-15(23-22-13)17(2,3)4/h6-9H,5,10H2,1-4H3,(H,18,19,21).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine has a molecular weight of 343.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-ethylquinazolin-4-amine is sourced from PubChem (CID 38992590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).