[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

C25H29FN4O6 — CID 162759221

IUPAC[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](CC(C)C)c2noc(-c3ccc(F)cc3)n2)c1OC(=O)OCC(C)C
InChIInChI=1S/C25H29FN4O6/c1-14(2)12-18(22-29-24(36-30-22)16-6-8-17(26)9-7-16)28-23(31)20-21(19(33-5)10-11-27-20)35-25(32)34-13-15(3)4/h6-11,14-15,18H,12-13H2,1-5H3,(H,28,31)/t18-/m0/s1
InChIKeyFXWAVSUFTFAXQJ-SFHVURJKSA-N
MW500.53 g/mol
LogP4.97
Rot. Bonds10

About [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (PubChem CID 162759221) has the molecular formula C25H29FN4O6 and a molecular weight of 500.53 g/mol. Its IUPAC name is [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
PubChem CID162759221
Molecular FormulaC25H29FN4O6
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](CC(C)C)c2noc(-c3ccc(F)cc3)n2)c1OC(=O)OCC(C)C
InChIInChI=1S/C25H29FN4O6/c1-14(2)12-18(22-29-24(36-30-22)16-6-8-17(26)9-7-16)28-23(31)20-21(19(33-5)10-11-27-20)35-25(32)34-13-15(3)4/h6-11,14-15,18H,12-13H2,1-5H3,(H,28,31)/t18-/m0/s1
InChIKeyFXWAVSUFTFAXQJ-SFHVURJKSA-N
XLogP4.97
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 172709477
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162759307
[4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759294
ethyl [2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] carbonate
CID 172805572
[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759344
N-[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 162759033
ethyl [4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] carbonate
CID 162759187
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137
[2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
CID 162759035
[2-[[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759043
[4-methoxy-2-[[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-3-pyridinyl] benzoate
CID 162759136
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The IUPAC name of [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (CID 162759221) is [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.
What is the SMILES notation for [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The canonical SMILES for [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is COc1ccnc(C(=O)N[C@@H](CC(C)C)c2noc(-c3ccc(F)cc3)n2)c1OC(=O)OCC(C)C.
What is the InChIKey of [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The InChIKey is FXWAVSUFTFAXQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O6/c1-14(2)12-18(22-29-24(36-30-22)16-6-8-17(26)9-7-16)28-23(31)20-21(19(33-5)10-11-27-20)35-25(32)34-13-15(3)4/h6-11,14-15,18H,12-13H2,1-5H3,(H,28,31)/t18-/m0/s1.
What are the key properties of [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate has a molecular weight of 500.53 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is sourced from PubChem (CID 162759221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).