(3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide

C22H26F2N6O3S — CID 126508807

About (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide

(3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide (PubChem CID 126508807) has the molecular formula C22H26F2N6O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
• PubChem CID: 126508807
• Molecular Formula: C22H26F2N6O3S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.18
• IUPAC Name: (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
• SMILES: C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2cccnc2)C[C@H](C)N1C
• InChI: InChI=1S/C22H26F2N6O3S/c1-15-12-29(13-16(2)28(15)3)34(31,32)30(19-5-4-10-25-11-19)14-17-6-8-18(9-7-17)21-26-27-22(33-21)20(23)24/h4-11,15-16,20H,12-14H2,1-3H3/t15-,16+
• InChIKey: QKLYKBNYYOYMKY-IYBDPMFKSA-N
• XLogP: 3.35
• TPSA: 95.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?

The IUPAC name of (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide (CID 126508807) is (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide.

What is the SMILES notation for (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?

The canonical SMILES for (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide is C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2cccnc2)C[C@H](C)N1C.

What is the InChIKey of (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?

The InChIKey is QKLYKBNYYOYMKY-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H26F2N6O3S/c1-15-12-29(13-16(2)28(15)3)34(31,32)30(19-5-4-10-25-11-19)14-17-6-8-18(9-7-17)21-26-27-22(33-21)20(23)24/h4-11,15-16,20H,12-14H2,1-3H3/t15-,16+.

What are the key properties of (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?

(3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide has a molecular weight of 492.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).