4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid

C22H28N4O3 — CID 155266141

IUPAC4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3nc(C4(CNC5CC5)CC4)no3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c27-20(28)17-3-1-15(2-4-17)13-26-11-7-16(8-12-26)19-24-21(25-29-19)22(9-10-22)14-23-18-5-6-18/h1-4,16,18,23H,5-14H2,(H,27,28)
InChIKeyRWOBIBSAZJWSNN-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.93
Rot. Bonds8

About 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 155266141) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID155266141
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3nc(C4(CNC5CC5)CC4)no3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c27-20(28)17-3-1-15(2-4-17)13-26-11-7-16(8-12-26)19-24-21(25-29-19)22(9-10-22)14-23-18-5-6-18/h1-4,16,18,23H,5-14H2,(H,27,28)
InChIKeyRWOBIBSAZJWSNN-UHFFFAOYSA-N
XLogP2.93
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 161176974
4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 155265962
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
CID 153223509
4-[3-[[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]-3-oxopropyl]benzoic acid
CID 120549929
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
5-[4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 155265647
4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid
CID 155633034
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136549785
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 149184068

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 155266141) is 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3nc(C4(CNC5CC5)CC4)no3)CC2)cc1.
What is the InChIKey of 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is RWOBIBSAZJWSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20(28)17-3-1-15(2-4-17)13-26-11-7-16(8-12-26)19-24-21(25-29-19)22(9-10-22)14-23-18-5-6-18/h1-4,16,18,23H,5-14H2,(H,27,28).
What are the key properties of 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155266141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).