3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide

C25H33FN4O3S — CID 67239657

IUPAC3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(Cc2ccccc2F)no1
InChIInChI=1S/C25H33FN4O3S/c1-3-30(4-2)17-10-18-34(31,32)29-23(16-15-20-11-6-5-7-12-20)25-27-24(28-33-25)19-21-13-8-9-14-22(21)26/h5-9,11-14,23,29H,3-4,10,15-19H2,1-2H3/t23-/m1/s1
InChIKeyIBIWMGHQPRRBCO-HSZRJFAPSA-N
MW488.63 g/mol
LogP4.12
Rot. Bonds14

About 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide

3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 67239657) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
PubChem CID67239657
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(Cc2ccccc2F)no1
InChIInChI=1S/C25H33FN4O3S/c1-3-30(4-2)17-10-18-34(31,32)29-23(16-15-20-11-6-5-7-12-20)25-27-24(28-33-25)19-21-13-8-9-14-22(21)26/h5-9,11-14,23,29H,3-4,10,15-19H2,1-2H3/t23-/m1/s1
InChIKeyIBIWMGHQPRRBCO-HSZRJFAPSA-N
XLogP4.12
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide (CID 67239657) is 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(Cc2ccccc2F)no1.
What is the InChIKey of 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
The InChIKey is IBIWMGHQPRRBCO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-3-30(4-2)17-10-18-34(31,32)29-23(16-15-20-11-6-5-7-12-20)25-27-24(28-33-25)19-21-13-8-9-14-22(21)26/h5-9,11-14,23,29H,3-4,10,15-19H2,1-2H3/t23-/m1/s1.
What are the key properties of 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide?
3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 488.63 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-[(1R)-1-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 67239657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).