ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate

C21H25FN4O7S — CID 69480490

IUPACethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate
SMILESCCOC(=O)ON1CCC(NC(=O)c2noc3c2CN(S(=O)(=O)c2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O7S/c1-2-31-21(28)33-25-10-7-15(8-11-25)23-20(27)19-17-13-26(12-9-18(17)32-24-19)34(29,30)16-5-3-14(22)4-6-16/h3-6,15H,2,7-13H2,1H3,(H,23,27)
InChIKeyHIUZNXSEBWFJAK-UHFFFAOYSA-N
MW496.52 g/mol
LogP1.84
Rot. Bonds6

About ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate

ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate (PubChem CID 69480490) has the molecular formula C21H25FN4O7S and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate
PubChem CID69480490
Molecular FormulaC21H25FN4O7S
Molecular Weight496.52 g/mol
Exact Mass496.14
IUPAC Nameethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate
SMILESCCOC(=O)ON1CCC(NC(=O)c2noc3c2CN(S(=O)(=O)c2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O7S/c1-2-31-21(28)33-25-10-7-15(8-11-25)23-20(27)19-17-13-26(12-9-18(17)32-24-19)34(29,30)16-5-3-14(22)4-6-16/h3-6,15H,2,7-13H2,1H3,(H,23,27)
InChIKeyHIUZNXSEBWFJAK-UHFFFAOYSA-N
XLogP1.84
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate?
The IUPAC name of ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate (CID 69480490) is ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate.
What is the SMILES notation for ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate?
The canonical SMILES for ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate is CCOC(=O)ON1CCC(NC(=O)c2noc3c2CN(S(=O)(=O)c2ccc(F)cc2)CC3)CC1.
What is the InChIKey of ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate?
The InChIKey is HIUZNXSEBWFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O7S/c1-2-31-21(28)33-25-10-7-15(8-11-25)23-20(27)19-17-13-26(12-9-18(17)32-24-19)34(29,30)16-5-3-14(22)4-6-16/h3-6,15H,2,7-13H2,1H3,(H,23,27).
What are the key properties of ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate?
ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate has a molecular weight of 496.52 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[5-(4-fluorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl]amino]piperidin-1-yl] carbonate is sourced from PubChem (CID 69480490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).