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

C26H30N4O4 — CID 52738993

IUPAC3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
SMILESCC(=O)NC1(c2noc(CCC(=O)Nc3cccc(Oc4ccccc4)c3)n2)CCCCCC1
InChIInChI=1S/C26H30N4O4/c1-19(31)29-26(16-7-2-3-8-17-26)25-28-24(34-30-25)15-14-23(32)27-20-10-9-13-22(18-20)33-21-11-5-4-6-12-21/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3,(H,27,32)(H,29,31)
InChIKeyISDJUDCQSFEQGW-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.12
Rot. Bonds8

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

3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide (PubChem CID 52738993) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
PubChem CID52738993
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide
SMILESCC(=O)NC1(c2noc(CCC(=O)Nc3cccc(Oc4ccccc4)c3)n2)CCCCCC1
InChIInChI=1S/C26H30N4O4/c1-19(31)29-26(16-7-2-3-8-17-26)25-28-24(34-30-25)15-14-23(32)27-20-10-9-13-22(18-20)33-21-11-5-4-6-12-21/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3,(H,27,32)(H,29,31)
InChIKeyISDJUDCQSFEQGW-UHFFFAOYSA-N
XLogP5.12
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(5-chloro-2-pyridinyl)propanamide
CID 47781119
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
CID 119502551
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-(4-aminocyclohexyl)propanamide;hydrochloride
CID 119477173
N-[1-[5-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]cycloheptyl]acetamide
CID 60573493
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-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
CID 56558994
N-[1-[5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexyl]acetamide
CID 136533178
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427167
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528
2-[3-[[1-(5-ethyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]-3-oxopropyl]benzoic acid
CID 120549906
2-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]amino]-N-(2-phenoxyphenyl)acetamide
CID 47084614

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide?
The IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide (CID 52738993) is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide?
The canonical SMILES for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide is CC(=O)NC1(c2noc(CCC(=O)Nc3cccc(Oc4ccccc4)c3)n2)CCCCCC1.
What is the InChIKey of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide?
The InChIKey is ISDJUDCQSFEQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19(31)29-26(16-7-2-3-8-17-26)25-28-24(34-30-25)15-14-23(32)27-20-10-9-13-22(18-20)33-21-11-5-4-6-12-21/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3,(H,27,32)(H,29,31).
What are the key properties of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide?
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide has a molecular weight of 462.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 52738993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).