[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

C27H30ClN3O4 — CID 118020901

IUPAC[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)C1
InChIInChI=1S/C27H30ClN3O4/c28-22-10-8-21(9-11-22)27(13-2-1-3-14-27)15-12-24-29-25(30-35-24)20-6-4-19(5-7-20)16-31-17-23(18-31)34-26(32)33/h4-11,23H,1-3,12-18H2,(H,32,33)
InChIKeyNNIBPLQFSPSQND-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.10
Rot. Bonds8

About [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118020901) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
PubChem CID118020901
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)C1
InChIInChI=1S/C27H30ClN3O4/c28-22-10-8-21(9-11-22)27(13-2-1-3-14-27)15-12-24-29-25(30-35-24)20-6-4-19(5-7-20)16-31-17-23(18-31)34-26(32)33/h4-11,23H,1-3,12-18H2,(H,32,33)
InChIKeyNNIBPLQFSPSQND-UHFFFAOYSA-N
XLogP6.10
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020772
[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020805
[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020915
[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
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020815
1-[[4-[5-[2-[3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692343
1-[[4-[5-[2-(1-methyl-2-oxo-3-phenylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 56645000
2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
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
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471028

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (CID 118020901) is [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is O=C(O)OC1CN(Cc2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)C1.
What is the InChIKey of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The InChIKey is NNIBPLQFSPSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c28-22-10-8-21(9-11-22)27(13-2-1-3-14-27)15-12-24-29-25(30-35-24)20-6-4-19(5-7-20)16-31-17-23(18-31)34-26(32)33/h4-11,23H,1-3,12-18H2,(H,32,33).
What are the key properties of [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 496.01 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118020901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).