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

C25H31F2N5O3S — CID 126507958

IUPAC(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide
SMILESCCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H31F2N5O3S/c1-4-14-31-18(2)15-30(16-19(31)3)36(33,34)32(22-8-6-5-7-9-22)17-20-10-12-21(13-11-20)24-28-29-25(35-24)23(26)27/h5-13,18-19,23H,4,14-17H2,1-3H3/t18-,19+
InChIKeyGNPTWAQNSHKVRV-KDURUIRLSA-N
MW519.62 g/mol
LogP4.73
Rot. Bonds9

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

(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide (PubChem CID 126507958) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide
PubChem CID126507958
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC Name(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide
SMILESCCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H31F2N5O3S/c1-4-14-31-18(2)15-30(16-19(31)3)36(33,34)32(22-8-6-5-7-9-22)17-20-10-12-21(13-11-20)24-28-29-25(35-24)23(26)27/h5-13,18-19,23H,4,14-17H2,1-3H3/t18-,19+
InChIKeyGNPTWAQNSHKVRV-KDURUIRLSA-N
XLogP4.73
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2-[[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990242
N,N-Diethyl-2-{4-[2-fluoro-4-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 42647272
1-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 2243296
1-(2,5-Dimethylphenyl)-4-[phenyl(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 15990110
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 31337835
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide?
The IUPAC name of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide (CID 126507958) is (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide.
What is the SMILES notation for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide?
The canonical SMILES for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide is CCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@@H]1C.
What is the InChIKey of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide?
The InChIKey is GNPTWAQNSHKVRV-KDURUIRLSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-4-14-31-18(2)15-30(16-19(31)3)36(33,34)32(22-8-6-5-7-9-22)17-20-10-12-21(13-11-20)24-28-29-25(35-24)23(26)27/h5-13,18-19,23H,4,14-17H2,1-3H3/t18-,19+.
What are the key properties of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide?
(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide has a molecular weight of 519.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenyl-4-propylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).