2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide

C13H18N4O2 — CID 75483929

IUPAC2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
SMILESC#CCNC(=O)N1CCCCCC1c1noc(C)n1
InChIInChI=1S/C13H18N4O2/c1-3-8-14-13(18)17-9-6-4-5-7-11(17)12-15-10(2)19-16-12/h1,11H,4-9H2,2H3,(H,14,18)
InChIKeyOBIZSXVBRRPWMD-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.64
Rot. Bonds2

About 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide

2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide (PubChem CID 75483929) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide.

Molecular Properties

Compound Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
PubChem CID75483929
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
SMILESC#CCNC(=O)N1CCCCCC1c1noc(C)n1
InChIInChI=1S/C13H18N4O2/c1-3-8-14-13(18)17-9-6-4-5-7-11(17)12-15-10(2)19-16-12/h1,11H,4-9H2,2H3,(H,14,18)
InChIKeyOBIZSXVBRRPWMD-UHFFFAOYSA-N
XLogP1.64
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95841655
(2R)-N-(2,6-dimethylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343637
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
CID 75473868
(2R)-N-(4-cyanophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343526
(2R)-N-(2,6-difluorophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343554
(2S)-2-(3-methyl-1,2-oxazol-5-yl)-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 95976030
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-morpholin-4-ylmethanone
CID 97344859
(2R)-N-(2-fluoro-4-methylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343589
1-[4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]phenyl]ethanone
CID 97345395
2-[2-(dimethylamino)ethylsulfanyl]-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 154798972
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[(2R,5S)-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]pyrrolidine-1-carboxamide
CID 136581301
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 97345421

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide?
The IUPAC name of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide (CID 75483929) is 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide.
What is the SMILES notation for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide?
The canonical SMILES for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide is C#CCNC(=O)N1CCCCCC1c1noc(C)n1.
What is the InChIKey of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide?
The InChIKey is OBIZSXVBRRPWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-8-14-13(18)17-9-6-4-5-7-11(17)12-15-10(2)19-16-12/h1,11H,4-9H2,2H3,(H,14,18).
What are the key properties of 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide?
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide is sourced from PubChem (CID 75483929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).