4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one

C22H22FN3OS — CID 29149467

IUPAC4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccccc1F
InChIInChI=1S/C22H22FN3OS/c23-19-9-5-4-8-18(19)14-26-13-12-25(11-10-22(26)27)15-21-24-20(16-28-21)17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyXOECHGUJKGGDMT-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.18
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one

4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one (PubChem CID 29149467) has the molecular formula C22H22FN3OS and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
PubChem CID29149467
Molecular FormulaC22H22FN3OS
Molecular Weight395.50 g/mol
Exact Mass395.15
IUPAC Name4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccccc1F
InChIInChI=1S/C22H22FN3OS/c23-19-9-5-4-8-18(19)14-26-13-12-25(11-10-22(26)27)15-21-24-20(16-28-21)17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyXOECHGUJKGGDMT-UHFFFAOYSA-N
XLogP4.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one (CID 29149467) is 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2nc(-c3ccccc3)cs2)CCN1Cc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is XOECHGUJKGGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS/c23-19-9-5-4-8-18(19)14-26-13-12-25(11-10-22(26)27)15-21-24-20(16-28-21)17-6-2-1-3-7-17/h1-9,16H,10-15H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one?
4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 395.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 29149467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).