3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide

C21H31N5O5 — CID 56558994

IUPAC3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
SMILESCC(=O)NC1(c2noc(CCC(=O)NCCCN3C(=O)CCC3=O)n2)CCCCCC1
InChIInChI=1S/C21H31N5O5/c1-15(27)24-21(11-4-2-3-5-12-21)20-23-17(31-25-20)8-7-16(28)22-13-6-14-26-18(29)9-10-19(26)30/h2-14H2,1H3,(H,22,28)(H,24,27)
InChIKeyYFYQQEGQCWTWCW-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.34
Rot. Bonds9

About 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide

3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide (PubChem CID 56558994) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
PubChem CID56558994
Molecular FormulaC21H31N5O5
Molecular Weight433.51 g/mol
Exact Mass433.23
IUPAC Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
SMILESCC(=O)NC1(c2noc(CCC(=O)NCCCN3C(=O)CCC3=O)n2)CCCCCC1
InChIInChI=1S/C21H31N5O5/c1-15(27)24-21(11-4-2-3-5-12-21)20-23-17(31-25-20)8-7-16(28)22-13-6-14-26-18(29)9-10-19(26)30/h2-14H2,1H3,(H,22,28)(H,24,27)
InChIKeyYFYQQEGQCWTWCW-UHFFFAOYSA-N
XLogP1.34
TPSA134.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
CID 119502551
N-[1-[5-(3-oxo-3-piperazin-1-ylpropyl)-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 119402321
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(1-amino-2,3-dimethylbutan-2-yl)propanamide
CID 119607563
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(4-aminocyclohexyl)propanamide;hydrochloride
CID 119477173
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427167
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(5-chloro-2-pyridinyl)propanamide
CID 47781119
N-[1-[5-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide;hydrochloride
CID 120571096
2-[3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]propanoyl-propan-2-ylamino]acetic acid
CID 119198785
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
CID 52738993
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2,5-dione;hydrochloride
CID 120851273
N-[1-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexyl]acetamide
CID 136533178
N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 60573493

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide (CID 56558994) is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The canonical SMILES for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide is CC(=O)NC1(c2noc(CCC(=O)NCCCN3C(=O)CCC3=O)n2)CCCCCC1.
What is the InChIKey of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The InChIKey is YFYQQEGQCWTWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-15(27)24-21(11-4-2-3-5-12-21)20-23-17(31-25-20)8-7-16(28)22-13-6-14-26-18(29)9-10-19(26)30/h2-14H2,1H3,(H,22,28)(H,24,27).
What are the key properties of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide has a molecular weight of 433.51 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide is sourced from PubChem (CID 56558994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).