cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C21H28N4O — CID 148982770

IUPACcis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1
InChIInChI=1S/C21H28N4O/c22-16-8-4-7-15(11-16)19-24-20(25-26-19)21(9-10-21)13-23-18-12-17(18)14-5-2-1-3-6-14/h1-3,5-6,15-18,23H,4,7-13,22H2/t15-,16+,17+,18-/m1/s1
InChIKeyPWBGUSFVBUERSF-VSZNYVQBSA-N
MW352.48 g/mol
LogP3.23
Rot. Bonds6

About cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 148982770) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID148982770
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Namecis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@@H](c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1
InChIInChI=1S/C21H28N4O/c22-16-8-4-7-15(11-16)19-24-20(25-26-19)21(9-10-21)13-23-18-12-17(18)14-5-2-1-3-6-14/h1-3,5-6,15-18,23H,4,7-13,22H2/t15-,16+,17+,18-/m1/s1
InChIKeyPWBGUSFVBUERSF-VSZNYVQBSA-N
XLogP3.23
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 148982770) is cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is N[C@H]1CCC[C@@H](c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1.
What is the InChIKey of cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is PWBGUSFVBUERSF-VSZNYVQBSA-N. The full InChI is InChI=1S/C21H28N4O/c22-16-8-4-7-15(11-16)19-24-20(25-26-19)21(9-10-21)13-23-18-12-17(18)14-5-2-1-3-6-14/h1-3,5-6,15-18,23H,4,7-13,22H2/t15-,16+,17+,18-/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 352.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 148982770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).