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

C24H28FN5O3 — CID 155924236

IUPACN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide
SMILESCN1CCC1C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C24H28FN5O3/c1-30-13-11-21(30)24(32)28-19(9-3-2-4-10-22(31)18-12-14-33-29-18)23-26-15-20(27-23)16-7-5-6-8-17(16)25/h5-8,12,14-15,19,21H,2-4,9-11,13H2,1H3,(H,26,27)(H,28,32)/t19-,21?/m0/s1
InChIKeyYPUXXFACVMXKLC-ZQRQZVKFSA-N
MW453.52 g/mol
LogP3.90
Rot. Bonds11

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

N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide (PubChem CID 155924236) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide
PubChem CID155924236
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide
SMILESCN1CCC1C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C24H28FN5O3/c1-30-13-11-21(30)24(32)28-19(9-3-2-4-10-22(31)18-12-14-33-29-18)23-26-15-20(27-23)16-7-5-6-8-17(16)25/h5-8,12,14-15,19,21H,2-4,9-11,13H2,1H3,(H,26,27)(H,28,32)/t19-,21?/m0/s1
InChIKeyYPUXXFACVMXKLC-ZQRQZVKFSA-N
XLogP3.90
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.90
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-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide (CID 155924236) is N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide is CN1CCC1C(=O)N[C@@H](CCCCCC(=O)c1ccon1)c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide?
The InChIKey is YPUXXFACVMXKLC-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-30-13-11-21(30)24(32)28-19(9-3-2-4-10-22(31)18-12-14-33-29-18)23-26-15-20(27-23)16-7-5-6-8-17(16)25/h5-8,12,14-15,19,21H,2-4,9-11,13H2,1H3,(H,26,27)(H,28,32)/t19-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide?
N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-2-carboxamide is sourced from PubChem (CID 155924236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).