N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

C24H27ClFN5O3 — CID 146317090

IUPACN-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2[nH]c(-c3ccccc3F)nc2Cl)C1
InChIInChI=1S/C24H27ClFN5O3/c1-31-13-15(14-31)24(33)27-19(9-3-2-4-10-20(32)18-11-12-34-30-18)21-22(25)29-23(28-21)16-7-5-6-8-17(16)26/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,27,33)(H,28,29)/t19-/m0/s1
InChIKeySRWSNCOHSCAUDV-IBGZPJMESA-N
MW487.96 g/mol
LogP4.41
Rot. Bonds11

About N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide

N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (PubChem CID 146317090) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
PubChem CID146317090
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC NameN-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2[nH]c(-c3ccccc3F)nc2Cl)C1
InChIInChI=1S/C24H27ClFN5O3/c1-31-13-15(14-31)24(33)27-19(9-3-2-4-10-20(32)18-11-12-34-30-18)21-22(25)29-23(28-21)16-7-5-6-8-17(16)26/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,27,33)(H,28,29)/t19-/m0/s1
InChIKeySRWSNCOHSCAUDV-IBGZPJMESA-N
XLogP4.41
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.41
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-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide (CID 146317090) is N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2[nH]c(-c3ccccc3F)nc2Cl)C1.
What is the InChIKey of N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
The InChIKey is SRWSNCOHSCAUDV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-31-13-15(14-31)24(33)27-19(9-3-2-4-10-20(32)18-11-12-34-30-18)21-22(25)29-23(28-21)16-7-5-6-8-17(16)26/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,27,33)(H,28,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide?
N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-chloro-2-(2-fluorophenyl)-1H-imidazol-5-yl]-7-(1,2-oxazol-3-yl)-7-oxoheptyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 146317090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).