1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride

C14H25Cl2N5O3 — CID 154901153

IUPAC1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride
SMILESCNCC(=O)N1CCN(Cc2nc(C3CC3)no2)CC(O)C1.Cl.Cl
InChIInChI=1S/C14H23N5O3.2ClH/c1-15-6-13(21)19-5-4-18(7-11(20)8-19)9-12-16-14(17-22-12)10-2-3-10;;/h10-11,15,20H,2-9H2,1H3;2*1H
InChIKeyJNXJNNLWOOKAGM-UHFFFAOYSA-N
MW382.29 g/mol
LogP0.02
Rot. Bonds5

About 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride

1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride (PubChem CID 154901153) has the molecular formula C14H25Cl2N5O3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride
PubChem CID154901153
Molecular FormulaC14H25Cl2N5O3
Molecular Weight382.29 g/mol
Exact Mass381.13
IUPAC Name1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride
SMILESCNCC(=O)N1CCN(Cc2nc(C3CC3)no2)CC(O)C1.Cl.Cl
InChIInChI=1S/C14H23N5O3.2ClH/c1-15-6-13(21)19-5-4-18(7-11(20)8-19)9-12-16-14(17-22-12)10-2-3-10;;/h10-11,15,20H,2-9H2,1H3;2*1H
InChIKeyJNXJNNLWOOKAGM-UHFFFAOYSA-N
XLogP0.02
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride (CID 154901153) is 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride is CNCC(=O)N1CCN(Cc2nc(C3CC3)no2)CC(O)C1.Cl.Cl.
What is the InChIKey of 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The InChIKey is JNXJNNLWOOKAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3.2ClH/c1-15-6-13(21)19-5-4-18(7-11(20)8-19)9-12-16-14(17-22-12)10-2-3-10;;/h10-11,15,20H,2-9H2,1H3;2*1H.
What are the key properties of 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride?
1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride has a molecular weight of 382.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-(methylamino)ethanone;dihydrochloride is sourced from PubChem (CID 154901153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).