5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C23H25N7O3S — CID 59472399

About 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 59472399) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 59472399
• Molecular Formula: C23H25N7O3S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.17
• IUPAC Name: 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)N5CCC5)cc4)cnc3N)o2)cc1
• InChI: InChI=1S/C23H25N7O3S/c1-25-13-15-3-5-17(6-4-15)22-28-29-23(33-22)20-21(24)26-14-19(27-20)16-7-9-18(10-8-16)34(31,32)30-11-2-12-30/h3-10,14,25,31-32H,2,11-13H2,1H3,(H2,24,26)
• InChIKey: WHDLFJHZLUTARL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 146.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 59472399) is 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)N5CCC5)cc4)cnc3N)o2)cc1.

What is the InChIKey of 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is WHDLFJHZLUTARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-25-13-15-3-5-17(6-4-15)22-28-29-23(33-22)20-21(24)26-14-19(27-20)16-7-9-18(10-8-16)34(31,32)30-11-2-12-30/h3-10,14,25,31-32H,2,11-13H2,1H3,(H2,24,26).

What are the key properties of 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 479.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[azetidin-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 59472399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).