(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide

C22H21FN4O2 — CID 92613682

IUPAC(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide
SMILESCc1nccn1Cc1ccccc1NC(=O)[C@]1(C)CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H21FN4O2/c1-15-24-11-12-27(15)14-16-7-3-6-10-19(16)25-21(28)22(2)13-20(26-29-22)17-8-4-5-9-18(17)23/h3-12H,13-14H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyIHPFEDRFHBRFIR-QFIPXVFZSA-N
MW392.43 g/mol
LogP3.90
Rot. Bonds5

About (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide

(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 92613682) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID92613682
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide
SMILESCc1nccn1Cc1ccccc1NC(=O)[C@]1(C)CC(c2ccccc2F)=NO1
InChIInChI=1S/C22H21FN4O2/c1-15-24-11-12-27(15)14-16-7-3-6-10-19(16)25-21(28)22(2)13-20(26-29-22)17-8-4-5-9-18(17)23/h3-12H,13-14H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyIHPFEDRFHBRFIR-QFIPXVFZSA-N
XLogP3.90
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide (CID 92613682) is (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide is Cc1nccn1Cc1ccccc1NC(=O)[C@]1(C)CC(c2ccccc2F)=NO1.
What is the InChIKey of (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is IHPFEDRFHBRFIR-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15-24-11-12-27(15)14-16-7-3-6-10-19(16)25-21(28)22(2)13-20(26-29-22)17-8-4-5-9-18(17)23/h3-12H,13-14H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide?
(5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-fluorophenyl)-5-methyl-N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 92613682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).