N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide

C25H30FN5O3 — CID 146317407

IUPACN-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)NC(C)(CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIInChI=1S/C25H30FN5O3/c1-25(29-23(33)17-15-31(2)16-17,12-7-3-4-10-22(32)20-11-13-34-30-20)24-27-14-21(28-24)18-8-5-6-9-19(18)26/h5-6,8-9,11,13-14,17H,3-4,7,10,12,15-16H2,1-2H3,(H,27,28)(H,29,33)
InChIKeyCIVLRUVGMDDSMH-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.93
Rot. Bonds11

About N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide

N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide (PubChem CID 146317407) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide
PubChem CID146317407
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC NameN-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)NC(C)(CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIInChI=1S/C25H30FN5O3/c1-25(29-23(33)17-15-31(2)16-17,12-7-3-4-10-22(32)20-11-13-34-30-20)24-27-14-21(28-24)18-8-5-6-9-19(18)26/h5-6,8-9,11,13-14,17H,3-4,7,10,12,15-16H2,1-2H3,(H,27,28)(H,29,33)
InChIKeyCIVLRUVGMDDSMH-UHFFFAOYSA-N
XLogP3.93
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
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 N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide (CID 146317407) is N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)NC(C)(CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1.
What is the InChIKey of N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide?
The InChIKey is CIVLRUVGMDDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-25(29-23(33)17-15-31(2)16-17,12-7-3-4-10-22(32)20-11-13-34-30-20)24-27-14-21(28-24)18-8-5-6-9-19(18)26/h5-6,8-9,11,13-14,17H,3-4,7,10,12,15-16H2,1-2H3,(H,27,28)(H,29,33).
What are the key properties of N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide?
N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-8-(1,2-oxazol-3-yl)-8-oxooctan-2-yl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146317407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).