2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide

C23H31N3O3 — CID 11923534

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide
SMILESCOc1ccc(-c2noc(CCCCCNC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1
InChIInChI=1S/C23H31N3O3/c1-28-20-10-8-17(9-11-20)23-25-22(29-26-23)5-3-2-4-12-24-21(27)15-19-14-16-6-7-18(19)13-16/h8-11,16,18-19H,2-7,12-15H2,1H3,(H,24,27)/t16-,18+,19+/m0/s1
InChIKeyKWPGRPDQGRIPRI-QXAKKESOSA-N
MW397.52 g/mol
LogP4.40
Rot. Bonds10

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide (PubChem CID 11923534) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide
PubChem CID11923534
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide
SMILESCOc1ccc(-c2noc(CCCCCNC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1
InChIInChI=1S/C23H31N3O3/c1-28-20-10-8-17(9-11-20)23-25-22(29-26-23)5-3-2-4-12-24-21(27)15-19-14-16-6-7-18(19)13-16/h8-11,16,18-19H,2-7,12-15H2,1H3,(H,24,27)/t16-,18+,19+/m0/s1
InChIKeyKWPGRPDQGRIPRI-QXAKKESOSA-N
XLogP4.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18107457
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 47889008
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8964257
N-(4-acetamidobutyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetamide
CID 110609812
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 51064825
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55751256
N-tert-butyl-2-[[N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384743
N-cyclopentyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2984448
(1R,2R,6R,7S,8R)-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 124822684
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-morpholin-4-ylbutyl)propanamide
CID 55742496

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide (CID 11923534) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide is COc1ccc(-c2noc(CCCCCNC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide?
The InChIKey is KWPGRPDQGRIPRI-QXAKKESOSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-28-20-10-8-17(9-11-20)23-25-22(29-26-23)5-3-2-4-12-24-21(27)15-19-14-16-6-7-18(19)13-16/h8-11,16,18-19H,2-7,12-15H2,1H3,(H,24,27)/t16-,18+,19+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]acetamide is sourced from PubChem (CID 11923534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).