2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine

C17H20N4OS — CID 89247846

IUPAC2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine
SMILESCC#Cc1cncc(C2C=C(C3(C)CON(C)C(N)=N3)SC2)c1
InChIInChI=1S/C17H20N4OS/c1-4-5-12-6-13(9-19-8-12)14-7-15(23-10-14)17(2)11-22-21(3)16(18)20-17/h6-9,14H,10-11H2,1-3H3,(H2,18,20)
InChIKeyNDPZPGVCOBTBOJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.12
Rot. Bonds2

About 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine

2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine (PubChem CID 89247846) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine
PubChem CID89247846
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine
SMILESCC#Cc1cncc(C2C=C(C3(C)CON(C)C(N)=N3)SC2)c1
InChIInChI=1S/C17H20N4OS/c1-4-5-12-6-13(9-19-8-12)14-7-15(23-10-14)17(2)11-22-21(3)16(18)20-17/h6-9,14H,10-11H2,1-3H3,(H2,18,20)
InChIKeyNDPZPGVCOBTBOJ-UHFFFAOYSA-N
XLogP2.12
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine?
The IUPAC name of 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine (CID 89247846) is 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine.
What is the SMILES notation for 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine?
The canonical SMILES for 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine is CC#Cc1cncc(C2C=C(C3(C)CON(C)C(N)=N3)SC2)c1.
What is the InChIKey of 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine?
The InChIKey is NDPZPGVCOBTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-4-5-12-6-13(9-19-8-12)14-7-15(23-10-14)17(2)11-22-21(3)16(18)20-17/h6-9,14H,10-11H2,1-3H3,(H2,18,20).
What are the key properties of 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine?
2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine has a molecular weight of 328.44 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-[3-(5-prop-1-ynyl-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-6H-1,2,4-oxadiazin-3-amine is sourced from PubChem (CID 89247846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).