N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

C23H26F2N6O4S — CID 126508375

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)S(=O)(=O)N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C23H26F2N6O4S/c1-16-3-2-4-19(11-16)31(36(32,33)30-9-7-29(8-10-30)20-14-34-15-20)13-18-6-5-17(12-26-18)22-27-28-23(35-22)21(24)25/h2-6,11-12,20-21H,7-10,13-15H2,1H3
InChIKeyPPPARVLSJMJCDP-UHFFFAOYSA-N
MW520.56 g/mol
LogP2.65
Rot. Bonds8

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (PubChem CID 126508375) has the molecular formula C23H26F2N6O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
PubChem CID126508375
Molecular FormulaC23H26F2N6O4S
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)S(=O)(=O)N2CCN(C3COC3)CC2)c1
InChIInChI=1S/C23H26F2N6O4S/c1-16-3-2-4-19(11-16)31(36(32,33)30-9-7-29(8-10-30)20-14-34-15-20)13-18-6-5-17(12-26-18)22-27-28-23(35-22)21(24)25/h2-6,11-12,20-21H,7-10,13-15H2,1H3
InChIKeyPPPARVLSJMJCDP-UHFFFAOYSA-N
XLogP2.65
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(oxetan-3-yl)-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]piperazine-1-sulfonamide
CID 168293360
US10464911, Example 54
CID 126506958
US10464911, Example 71
CID 126507175
US10464911, Example 35
CID 126507200
US10464911, Example 38
CID 126507754
US10464911, Example 55
CID 126507833
US10464911, Example 69
CID 126507871
US10464911, Example 33
CID 126507917
US10464911, Example 68
CID 126508344
US10464911, Example 66
CID 126508476
US10464911, Example 39
CID 126508535
US10464911, Example 75
CID 126508546

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (CID 126508375) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is Cc1cccc(N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)S(=O)(=O)N2CCN(C3COC3)CC2)c1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The InChIKey is PPPARVLSJMJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4S/c1-16-3-2-4-19(11-16)31(36(32,33)30-9-7-29(8-10-30)20-14-34-15-20)13-18-6-5-17(12-26-18)22-27-28-23(35-22)21(24)25/h2-6,11-12,20-21H,7-10,13-15H2,1H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide has a molecular weight of 520.56 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 126508375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).