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

C24H30FN5O4 — CID 146680858

IUPACN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIInChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1
InChIKeyKTQGXHKWGKIKPU-IBGZPJMESA-N
MW471.53 g/mol
LogP2.71
Rot. Bonds11

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

N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide (PubChem CID 146680858) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
PubChem CID146680858
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC NameN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1
InChIInChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1
InChIKeyKTQGXHKWGKIKPU-IBGZPJMESA-N
XLogP2.71
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

Hdac-IN-26
CID 146317294
US12331044, Example 59
CID 155925379
3-({1-[2-acetamido-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)phosphoryl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
CID 91895994
(7S)-7-amino-7-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-1-isoxazol-3-yl-heptan-1-one
CID 146317418
(7S)-7-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(6-isoxazol-3-yl-6-oxo-hexyl)azepan-2-one
CID 146317044
N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-isoxazol-3-yl-7-oxo-heptyl]-1-methyl-azetidine-3-carboxamide
CID 146317090
(5S)-5-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-5-(6-isoxazol-3-yl-6-oxo-hexyl)pyrrolidin-2-one
CID 146317092
US12331044, Example 184
CID 146317407
US12331044, Example 60
CID 155924236
US12331044, Example 47
CID 155924246
US12331044, Example 48
CID 155924247
US12331044, Example 196
CID 155924250

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide (CID 146680858) is N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1.
What is the InChIKey of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is KTQGXHKWGKIKPU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-30-14-16(15-30)23(31)28-19(9-3-2-6-11-24(32,33)21-10-12-34-29-21)22-26-13-20(27-22)17-7-4-5-8-18(17)25/h4-5,7-8,10,12-13,16,19,32-33H,2-3,6,9,11,14-15H2,1H3,(H,26,27)(H,28,31)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146680858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).