N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide

C23H28F2N6O3S — CID 145239809

About N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide

N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide (PubChem CID 145239809) has the molecular formula C23H28F2N6O3S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide.

Molecular Properties

• Compound Name: N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide
• PubChem CID: 145239809
• Molecular Formula: C23H28F2N6O3S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide
• SMILES: CC(C)CN(CC(C)NC=O)S(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1cccnc1
• InChI: InChI=1S/C23H28F2N6O3S/c1-16(2)12-30(13-17(3)27-15-32)35(33)31(20-5-4-10-26-11-20)14-18-6-8-19(9-7-18)22-28-29-23(34-22)21(24)25/h4-11,15-17,21H,12-14H2,1-3H3,(H,27,32)
• InChIKey: IKWOIEZLJLDOTD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide?

The IUPAC name of N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide (CID 145239809) is N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide.

What is the SMILES notation for N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide?

The canonical SMILES for N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide is CC(C)CN(CC(C)NC=O)S(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1cccnc1.

What is the InChIKey of N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide?

The InChIKey is IKWOIEZLJLDOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O3S/c1-16(2)12-30(13-17(3)27-15-32)35(33)31(20-5-4-10-26-11-20)14-18-6-8-19(9-7-18)22-28-29-23(34-22)21(24)25/h4-11,15-17,21H,12-14H2,1-3H3,(H,27,32).

What are the key properties of N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide?

N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide has a molecular weight of 506.58 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide is sourced from PubChem (CID 145239809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).