N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide

C20H25N7O5S2 — CID 71228010

About N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (PubChem CID 71228010) has the molecular formula C20H25N7O5S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 71228010
• Molecular Formula: C20H25N7O5S2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.14
• IUPAC Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• SMILES: CC[C@@H](Nc1nc2nonc2nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1ccc(C)o1
• InChI: InChI=1S/C20H25N7O5S2/c1-5-12(14-9-8-11(4)31-14)21-16-17(24-19-18(23-16)25-32-26-19)22-13-10-33-20(15(13)28)34(29,30)27(6-2)7-3/h8-10,12,28H,5-7H2,1-4H3,(H,21,23,25)(H,22,24,26)/t12-/m1/s1
• InChIKey: PBXWYZKKVOKYGQ-GFCCVEGCSA-N
• XLogP: 4.02
• TPSA: 159.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (CID 71228010) is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is CC[C@@H](Nc1nc2nonc2nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)c1ccc(C)o1.

What is the InChIKey of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The InChIKey is PBXWYZKKVOKYGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25N7O5S2/c1-5-12(14-9-8-11(4)31-14)21-16-17(24-19-18(23-16)25-32-26-19)22-13-10-33-20(15(13)28)34(29,30)27(6-2)7-3/h8-10,12,28H,5-7H2,1-4H3,(H,21,23,25)(H,22,24,26)/t12-/m1/s1.

What are the key properties of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide has a molecular weight of 507.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 71228010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).