3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline

C42H54N8O2 — CID 155266557

IUPAC3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
SMILESNC1CCC(c2nc(C3(CN[C@H]4CC4c4cccc(NC5CCC(c6nc(C7(CN[C@H]8CC8c8ccccc8)CC7)no6)CC5)c4)CC3)no2)CC1
InChIInChI=1S/C42H54N8O2/c43-30-13-9-27(10-14-30)37-47-39(49-51-37)42(19-20-42)25-45-36-23-34(36)29-7-4-8-32(21-29)46-31-15-11-28(12-16-31)38-48-40(50-52-38)41(17-18-41)24-44-35-22-33(35)26-5-2-1-3-6-26/h1-8,21,27-28,30-31,33-36,44-46H,9-20,22-25,43H2/t27?,28?,30?,31?,33?,34?,35-,36-/m0/s1
InChIKeyMEZACBZCACFIIG-BWIWDXEQSA-N
MW702.95 g/mol
LogP6.93
Rot. Bonds14

About 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline

3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline (PubChem CID 155266557) has the molecular formula C42H54N8O2 and a molecular weight of 702.95 g/mol. Its IUPAC name is 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline.

Molecular Properties

Compound Name3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
PubChem CID155266557
Molecular FormulaC42H54N8O2
Molecular Weight702.95 g/mol
Exact Mass702.44
IUPAC Name3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
SMILESNC1CCC(c2nc(C3(CN[C@H]4CC4c4cccc(NC5CCC(c6nc(C7(CN[C@H]8CC8c8ccccc8)CC7)no6)CC5)c4)CC3)no2)CC1
InChIInChI=1S/C42H54N8O2/c43-30-13-9-27(10-14-30)37-47-39(49-51-37)42(19-20-42)25-45-36-23-34(36)29-7-4-8-32(21-29)46-31-15-11-28(12-16-31)38-48-40(50-52-38)41(17-18-41)24-44-35-22-33(35)26-5-2-1-3-6-26/h1-8,21,27-28,30-31,33-36,44-46H,9-20,22-25,43H2/t27?,28?,30?,31?,33?,34?,35-,36-/m0/s1
InChIKeyMEZACBZCACFIIG-BWIWDXEQSA-N
XLogP6.93
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.95
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?
The IUPAC name of 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline (CID 155266557) is 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline.
What is the SMILES notation for 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?
The canonical SMILES for 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline is NC1CCC(c2nc(C3(CN[C@H]4CC4c4cccc(NC5CCC(c6nc(C7(CN[C@H]8CC8c8ccccc8)CC7)no6)CC5)c4)CC3)no2)CC1.
What is the InChIKey of 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?
The InChIKey is MEZACBZCACFIIG-BWIWDXEQSA-N. The full InChI is InChI=1S/C42H54N8O2/c43-30-13-9-27(10-14-30)37-47-39(49-51-37)42(19-20-42)25-45-36-23-34(36)29-7-4-8-32(21-29)46-31-15-11-28(12-16-31)38-48-40(50-52-38)41(17-18-41)24-44-35-22-33(35)26-5-2-1-3-6-26/h1-8,21,27-28,30-31,33-36,44-46H,9-20,22-25,43H2/t27?,28?,30?,31?,33?,34?,35-,36-/m0/s1.
What are the key properties of 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline?
3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline has a molecular weight of 702.95 g/mol, XLogP of 6.93, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline is sourced from PubChem (CID 155266557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).