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

C24H28F2N6O4S — CID 126507175

IUPAC(3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-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)[C@@H](C)C2)c1
InChIInChI=1S/C24H28F2N6O4S/c1-16-4-3-5-20(10-16)32(37(33,34)30-8-9-31(17(2)12-30)21-14-35-15-21)13-19-7-6-18(11-27-19)23-28-29-24(36-23)22(25)26/h3-7,10-11,17,21-22H,8-9,12-15H2,1-2H3/t17-/m0/s1
InChIKeyRNGSNPYDWJQCJY-KRWDZBQOSA-N
MW534.59 g/mol
LogP3.03
Rot. Bonds8

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

(3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (PubChem CID 126507175) has the molecular formula C24H28F2N6O4S and a molecular weight of 534.59 g/mol. Its IUPAC name is (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
PubChem CID126507175
Molecular FormulaC24H28F2N6O4S
Molecular Weight534.59 g/mol
Exact Mass534.19
IUPAC Name(3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-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)[C@@H](C)C2)c1
InChIInChI=1S/C24H28F2N6O4S/c1-16-4-3-5-20(10-16)32(37(33,34)30-8-9-31(17(2)12-30)21-14-35-15-21)13-19-7-6-18(11-27-19)23-28-29-24(36-23)22(25)26/h3-7,10-11,17,21-22H,8-9,12-15H2,1-2H3/t17-/m0/s1
InChIKeyRNGSNPYDWJQCJY-KRWDZBQOSA-N
XLogP3.03
TPSA104.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-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 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 76
CID 126508375
US10464911, Example 66
CID 126508476
US10464911, Example 39
CID 126508535
US10464911, Example 75
CID 126508546

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The IUPAC name of (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (CID 126507175) is (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The canonical SMILES for (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-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)[C@@H](C)C2)c1.
What is the InChIKey of (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The InChIKey is RNGSNPYDWJQCJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F2N6O4S/c1-16-4-3-5-20(10-16)32(37(33,34)30-8-9-31(17(2)12-30)21-14-35-15-21)13-19-7-6-18(11-27-19)23-28-29-24(36-23)22(25)26/h3-7,10-11,17,21-22H,8-9,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
(3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide has a molecular weight of 534.59 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 126507175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).