4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one

C11H19N5O2 — CID 106961841

IUPAC4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(C)NCc1nnc(N2CCCNC(=O)C2)o1
InChIInChI=1S/C11H19N5O2/c1-8(2)13-6-10-14-15-11(18-10)16-5-3-4-12-9(17)7-16/h8,13H,3-7H2,1-2H3,(H,12,17)
InChIKeyZPNMICJKEXQNCD-UHFFFAOYSA-N
MW253.31 g/mol
LogP-0.11
Rot. Bonds4

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

4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 106961841) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
PubChem CID106961841
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
SMILESCC(C)NCc1nnc(N2CCCNC(=O)C2)o1
InChIInChI=1S/C11H19N5O2/c1-8(2)13-6-10-14-15-11(18-10)16-5-3-4-12-9(17)7-16/h8,13H,3-7H2,1-2H3,(H,12,17)
InChIKeyZPNMICJKEXQNCD-UHFFFAOYSA-N
XLogP-0.11
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one
CID 106961846
4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635959
4-[5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-yl]piperazine-2,6-dione
CID 106962540
2-[1-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]piperidin-4-yl]acetamide
CID 106960185
N-[[5-[3-(methoxymethyl)piperidin-1-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 106959508
4-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]piperazine-2,6-dione
CID 106962542
4-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 65366585
4-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1,4-diazepan-2-one
CID 114851937
4-[5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-yl]piperazin-2-one
CID 62750906
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
4-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635677
4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
CID 117005295

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one (CID 106961841) is 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one is CC(C)NCc1nnc(N2CCCNC(=O)C2)o1.
What is the InChIKey of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is ZPNMICJKEXQNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-8(2)13-6-10-14-15-11(18-10)16-5-3-4-12-9(17)7-16/h8,13H,3-7H2,1-2H3,(H,12,17).
What are the key properties of 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one?
4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 253.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 106961841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).