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

C17H29N5O3 — CID 119502551

IUPAC3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1
InChIInChI=1S/C17H29N5O3/c1-13(23)21-17(9-5-3-4-6-10-17)16-20-15(25-22-16)8-7-14(24)19-12-11-18-2/h18H,3-12H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyOMSJUVPTVNRMEQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.02
Rot. Bonds8

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

3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide (PubChem CID 119502551) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
PubChem CID119502551
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1
InChIInChI=1S/C17H29N5O3/c1-13(23)21-17(9-5-3-4-6-10-17)16-20-15(25-22-16)8-7-14(24)19-12-11-18-2/h18H,3-12H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyOMSJUVPTVNRMEQ-UHFFFAOYSA-N
XLogP1.02
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide?
The IUPAC name of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide (CID 119502551) is 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide.
What is the SMILES notation for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide?
The canonical SMILES for 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide is CNCCNC(=O)CCc1nc(C2(NC(C)=O)CCCCCC2)no1.
What is the InChIKey of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide?
The InChIKey is OMSJUVPTVNRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-13(23)21-17(9-5-3-4-6-10-17)16-20-15(25-22-16)8-7-14(24)19-12-11-18-2/h18H,3-12H2,1-2H3,(H,19,24)(H,21,23).
What are the key properties of 3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide?
3-[3-(1-acetamidocycloheptyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)ethyl]propanamide has a molecular weight of 351.45 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 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-[2-(methylamino)ethyl]propanamide is sourced from PubChem (CID 119502551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).