4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one

C9H15N5O2 — CID 106961846

IUPAC4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(N)c1nnc(N2CCCNC(=O)C2)o1
InChIInChI=1S/C9H15N5O2/c1-6(10)8-12-13-9(16-8)14-4-2-3-11-7(15)5-14/h6H,2-5,10H2,1H3,(H,11,15)
InChIKeyKYGUXYMGMHKBMV-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.58
Rot. Bonds2

About 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one

4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 106961846) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
PubChem CID106961846
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(N)c1nnc(N2CCCNC(=O)C2)o1
InChIInChI=1S/C9H15N5O2/c1-6(10)8-12-13-9(16-8)14-4-2-3-11-7(15)5-14/h6H,2-5,10H2,1H3,(H,11,15)
InChIKeyKYGUXYMGMHKBMV-UHFFFAOYSA-N
XLogP-0.58
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
CID 106961841
1-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-5-one
CID 106957655
4-[5-(1-aminoethyl)-1,3-thiazol-2-yl]-1,4-diazepan-2-one
CID 65366601
1-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106967755
1-[5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106960819
2-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
1-[5-(2-ethylmorpholin-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 106969179
1-[5-[4-(trifluoromethyl)piperidin-1-yl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 106962485
4-(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)-1,4-diazepan-2-one
CID 66026380
4-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80930528
4-[4-(aminomethyl)-5,6-dimethylpyridazin-3-yl]-1,4-diazepan-2-one
CID 65360969
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one (CID 106961846) is 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one is CC(N)c1nnc(N2CCCNC(=O)C2)o1.
What is the InChIKey of 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is KYGUXYMGMHKBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-6(10)8-12-13-9(16-8)14-4-2-3-11-7(15)5-14/h6H,2-5,10H2,1H3,(H,11,15).
What are the key properties of 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 225.25 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 106961846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).