N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C28H34FN5O4 — CID 155924123

IUPACN-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3cc(OC4CCC4)ccc3F)[nH]2)C1
InChIInChI=1S/C28H34FN5O4/c1-34-16-18(17-34)27(36)33-23(8-3-2-4-9-25(35)28-30-12-13-37-28)26-31-15-24(32-26)21-14-20(10-11-22(21)29)38-19-6-5-7-19/h10-15,18-19,23H,2-9,16-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1
InChIKeyRATJWOZFMTZARJ-QHCPKHFHSA-N
MW523.61 g/mol
LogP4.69
Rot. Bonds13

About N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 155924123) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID155924123
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC NameN-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3cc(OC4CCC4)ccc3F)[nH]2)C1
InChIInChI=1S/C28H34FN5O4/c1-34-16-18(17-34)27(36)33-23(8-3-2-4-9-25(35)28-30-12-13-37-28)26-31-15-24(32-26)21-14-20(10-11-22(21)29)38-19-6-5-7-19/h10-15,18-19,23H,2-9,16-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1
InChIKeyRATJWOZFMTZARJ-QHCPKHFHSA-N
XLogP4.69
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide with MolForge

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Related Compounds

US12331044, Example 1
CID 146317609
US12331044, Example 8
CID 155924154
N-[(1S)-1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxazol-2-yl-7-oxo-heptyl]-1-methyl-azetidine-3-carboxamide
CID 146317295
US12331044, Example 178
CID 148580707
US12331044, Example 141
CID 149343975
US12331044, Example 140
CID 149492749
(7S)-7-amino-7-[5-(5-fluoro-2-methoxy-4-pyridyl)-1H-imidazol-2-yl]-1-oxazol-2-yl-heptan-1-one
CID 150667856
US12331044, Example 130
CID 155924149
US12331044, Example 179
CID 155924162
US12331044, Example 142
CID 155924179
US12331044, Example 144
CID 155924189
US12331044, Example 182
CID 155925268

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 155924123) is N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ncco2)c2ncc(-c3cc(OC4CCC4)ccc3F)[nH]2)C1.
What is the InChIKey of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is RATJWOZFMTZARJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-34-16-18(17-34)27(36)33-23(8-3-2-4-9-25(35)28-30-12-13-37-28)26-31-15-24(32-26)21-14-20(10-11-22(21)29)38-19-6-5-7-19/h10-15,18-19,23H,2-9,16-17H2,1H3,(H,31,32)(H,33,36)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(5-cyclobutyloxy-2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 155924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).