ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

C25H29N5O6S — CID 16917725

IUPACethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(C)cc4C)o3)cc2)CC1
InChIInChI=1S/C25H29N5O6S/c1-4-35-25(32)29-11-13-30(14-12-29)37(33,34)21-9-7-19(8-10-21)23(31)26-24-28-27-22(36-24)16-20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,26,28,31)
InChIKeyQYERBJQVLAQBIQ-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.99
Rot. Bonds7

About ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 16917725) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID16917725
Molecular FormulaC25H29N5O6S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Nameethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(C)cc4C)o3)cc2)CC1
InChIInChI=1S/C25H29N5O6S/c1-4-35-25(32)29-11-13-30(14-12-29)37(33,34)21-9-7-19(8-10-21)23(31)26-24-28-27-22(36-24)16-20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,26,28,31)
InChIKeyQYERBJQVLAQBIQ-UHFFFAOYSA-N
XLogP2.99
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3437327
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylbenzamide
CID 16917667
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973184
ethyl 4-[4-[[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43977555
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 43973183
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16917803
4-[butyl(ethyl)sulfamoyl]-N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 16917738
N-[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 16917746
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43973728
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43973222
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 41179060
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-ethyl-1,3,4-oxadiazol-2-yl)benzamide
CID 2155593

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate (CID 16917725) is ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccc(C)cc4C)o3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QYERBJQVLAQBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-4-35-25(32)29-11-13-30(14-12-29)37(33,34)21-9-7-19(8-10-21)23(31)26-24-28-27-22(36-24)16-20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,26,28,31).
What are the key properties of ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-[(2,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 16917725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).