1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

C25H31N5O3S — CID 158306992

About 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (PubChem CID 158306992) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• PubChem CID: 158306992
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4C)cnc3C)o2)cc1.[H][H]
• InChI: InChI=1S/C25H29N5O3S.H2/c1-15(2)34(31,32)20-10-11-21(16(3)12-20)22-14-27-17(4)23(28-22)25-30-29-24(33-25)19-8-6-18(7-9-19)13-26-5;/h6-12,14-15,26,31-32H,13H2,1-5H3;1H
• InChIKey: GNEXLPLQUXNZNV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The IUPAC name of 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (CID 158306992) is 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

What is the SMILES notation for 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The canonical SMILES for 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4C)cnc3C)o2)cc1.[H][H].

What is the InChIKey of 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The InChIKey is GNEXLPLQUXNZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S.H2/c1-15(2)34(31,32)20-10-11-21(16(3)12-20)22-14-27-17(4)23(28-22)25-30-29-24(33-25)19-8-6-18(7-9-19)13-26-5;/h6-12,14-15,26,31-32H,13H2,1-5H3;1H.

What are the key properties of 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen has a molecular weight of 481.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[6-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-2-methylphenyl]-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 158306992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).