2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C27H29N3O4 — CID 56646009

IUPAC2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC(c2ccc(-c3noc(CCC4(c5ccccc5)CCCCC4)n3)cc2)=NO1
InChIInChI=1S/C27H29N3O4/c31-25(32)18-22-17-23(29-33-22)19-9-11-20(12-10-19)26-28-24(34-30-26)13-16-27(14-5-2-6-15-27)21-7-3-1-4-8-21/h1,3-4,7-12,22H,2,5-6,13-18H2,(H,31,32)/t22-/m0/s1
InChIKeyMLAXQZOAHGMYHM-QFIPXVFZSA-N
MW459.55 g/mol
LogP5.54
Rot. Bonds8

About 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 56646009) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID56646009
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC(c2ccc(-c3noc(CCC4(c5ccccc5)CCCCC4)n3)cc2)=NO1
InChIInChI=1S/C27H29N3O4/c31-25(32)18-22-17-23(29-33-22)19-9-11-20(12-10-19)26-28-24(34-30-26)13-16-27(14-5-2-6-15-27)21-7-3-1-4-8-21/h1,3-4,7-12,22H,2,5-6,13-18H2,(H,31,32)/t22-/m0/s1
InChIKeyMLAXQZOAHGMYHM-QFIPXVFZSA-N
XLogP5.54
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
CID 174696236
2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123265290
(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 123742750
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclohexyl)methyl]butanamide
CID 46453834
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
(5S)-3-(4-chlorophenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498199
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 36803725
[1-[[4-[5-[2-[1-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020746

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 56646009) is 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is O=C(O)C[C@@H]1CC(c2ccc(-c3noc(CCC4(c5ccccc5)CCCCC4)n3)cc2)=NO1.
What is the InChIKey of 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is MLAXQZOAHGMYHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-25(32)18-22-17-23(29-33-22)19-9-11-20(12-10-19)26-28-24(34-30-26)13-16-27(14-5-2-6-15-27)21-7-3-1-4-8-21/h1,3-4,7-12,22H,2,5-6,13-18H2,(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 459.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 56646009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).