2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole

C18H26N4O — CID 95255861

IUPAC2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCc1nnc([C@H](C)N2CCCN(Cc3ccccc3C)CC2)o1
InChIInChI=1S/C18H26N4O/c1-14-7-4-5-8-17(14)13-21-9-6-10-22(12-11-21)15(2)18-20-19-16(3)23-18/h4-5,7-8,15H,6,9-13H2,1-3H3/t15-/m0/s1
InChIKeyCLJUXQZGQLPBAX-HNNXBMFYSA-N
MW314.43 g/mol
LogP2.96
Rot. Bonds4

About 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole

2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 95255861) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID95255861
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCc1nnc([C@H](C)N2CCCN(Cc3ccccc3C)CC2)o1
InChIInChI=1S/C18H26N4O/c1-14-7-4-5-8-17(14)13-21-9-6-10-22(12-11-21)15(2)18-20-19-16(3)23-18/h4-5,7-8,15H,6,9-13H2,1-3H3/t15-/m0/s1
InChIKeyCLJUXQZGQLPBAX-HNNXBMFYSA-N
XLogP2.96
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole (CID 95255861) is 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole is Cc1nnc([C@H](C)N2CCCN(Cc3ccccc3C)CC2)o1.
What is the InChIKey of 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is CLJUXQZGQLPBAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-14-7-4-5-8-17(14)13-21-9-6-10-22(12-11-21)15(2)18-20-19-16(3)23-18/h4-5,7-8,15H,6,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole?
2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 314.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1S)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 95255861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).