1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

C15H20N4O2S — CID 34927632

IUPAC1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@@H](C)c2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C15H20N4O2S/c1-11(18-6-4-7-19(9-8-18)12(2)20)14-16-17-15(21-14)13-5-3-10-22-13/h3,5,10-11H,4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyBPZHXEUKTWYFJM-NSHDSACASA-N
MW320.42 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 34927632) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID34927632
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@@H](C)c2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C15H20N4O2S/c1-11(18-6-4-7-19(9-8-18)12(2)20)14-16-17-15(21-14)13-5-3-10-22-13/h3,5,10-11H,4,6-9H2,1-2H3/t11-/m0/s1
InChIKeyBPZHXEUKTWYFJM-NSHDSACASA-N
XLogP2.41
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 34927632) is 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN([C@@H](C)c2nnc(-c3cccs3)o2)CC1.
What is the InChIKey of 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BPZHXEUKTWYFJM-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-11(18-6-4-7-19(9-8-18)12(2)20)14-16-17-15(21-14)13-5-3-10-22-13/h3,5,10-11H,4,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 320.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 34927632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).