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

C23H26F2N6O4S — CID 126508787

IUPAC(3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2cccnc2)C[C@@H]1C
InChIInChI=1S/C23H26F2N6O4S/c1-15-12-29(13-16(2)31(15)17(3)32)36(33,34)30(20-5-4-10-26-11-20)14-18-6-8-19(9-7-18)22-27-28-23(35-22)21(24)25/h4-11,15-16,21H,12-14H2,1-3H3/t15-,16+
InChIKeyOYZJKGCJRDUUDT-IYBDPMFKSA-N
MW520.56 g/mol
LogP3.26
Rot. Bonds7

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

(3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide (PubChem CID 126508787) has the molecular formula C23H26F2N6O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
PubChem CID126508787
Molecular FormulaC23H26F2N6O4S
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC Name(3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2cccnc2)C[C@@H]1C
InChIInChI=1S/C23H26F2N6O4S/c1-15-12-29(13-16(2)31(15)17(3)32)36(33,34)30(20-5-4-10-26-11-20)14-18-6-8-19(9-7-18)22-27-28-23(35-22)21(24)25/h4-11,15-16,21H,12-14H2,1-3H3/t15-,16+
InChIKeyOYZJKGCJRDUUDT-IYBDPMFKSA-N
XLogP3.26
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The IUPAC name of (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide (CID 126508787) is (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide.
What is the SMILES notation for (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The canonical SMILES for (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide is CC(=O)N1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2cccnc2)C[C@@H]1C.
What is the InChIKey of (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The InChIKey is OYZJKGCJRDUUDT-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H26F2N6O4S/c1-15-12-29(13-16(2)31(15)17(3)32)36(33,34)30(20-5-4-10-26-11-20)14-18-6-8-19(9-7-18)22-27-28-23(35-22)21(24)25/h4-11,15-16,21H,12-14H2,1-3H3/t15-,16+.
What are the key properties of (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
(3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide has a molecular weight of 520.56 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-pyridin-3-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).