2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid

C11H18N4O3 — CID 55119293

IUPAC2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(CN2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C11H18N4O3/c1-9-12-10(13-18-9)7-14-3-2-4-15(6-5-14)8-11(16)17/h2-8H2,1H3,(H,16,17)
InChIKeyZGNURGDWJYYCJN-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.03
Rot. Bonds4

About 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 55119293) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID55119293
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1nc(CN2CCCN(CC(=O)O)CC2)no1
InChIInChI=1S/C11H18N4O3/c1-9-12-10(13-18-9)7-14-3-2-4-15(6-5-14)8-11(16)17/h2-8H2,1H3,(H,16,17)
InChIKeyZGNURGDWJYYCJN-UHFFFAOYSA-N
XLogP-0.03
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
CID 126840505
1-[5-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
CID 137343339
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 95623376
3-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]butanoic acid
CID 81046675
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133470390
5-methyl-3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 87014214
3-ethoxy-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 56805285
azepan-1-yl-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanone
CID 95316835
1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 130621937
(2R)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 98765727
2-(cyclohexen-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 56788449

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 55119293) is 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid is Cc1nc(CN2CCCN(CC(=O)O)CC2)no1.
What is the InChIKey of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ZGNURGDWJYYCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-9-12-10(13-18-9)7-14-3-2-4-15(6-5-14)8-11(16)17/h2-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 254.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).