[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone

C15H23N7O2 — CID 71980219

IUPAC[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cn[nH]n3)CC2)no1
InChIInChI=1S/C15H23N7O2/c1-15(2,3)14-17-12(19-24-14)10-21-5-4-6-22(8-7-21)13(23)11-9-16-20-18-11/h9H,4-8,10H2,1-3H3,(H,16,18,20)
InChIKeySFZXGMNSSXFMFN-UHFFFAOYSA-N
MW333.40 g/mol
LogP0.83
Rot. Bonds3

About [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone

[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 71980219) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID71980219
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cn[nH]n3)CC2)no1
InChIInChI=1S/C15H23N7O2/c1-15(2,3)14-17-12(19-24-14)10-21-5-4-6-22(8-7-21)13(23)11-9-16-20-18-11/h9H,4-8,10H2,1-3H3,(H,16,18,20)
InChIKeySFZXGMNSSXFMFN-UHFFFAOYSA-N
XLogP0.83
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone (CID 71980219) is [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone is CC(C)(C)c1nc(CN2CCCN(C(=O)c3cn[nH]n3)CC2)no1.
What is the InChIKey of [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is SFZXGMNSSXFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-15(2,3)14-17-12(19-24-14)10-21-5-4-6-22(8-7-21)13(23)11-9-16-20-18-11/h9H,4-8,10H2,1-3H3,(H,16,18,20).
What are the key properties of [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone?
[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 333.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 71980219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).