N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C23H19FN2O2S — CID 16798364

IUPACN-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C23H19FN2O2S/c24-17-10-4-5-11-18(17)25-22(27)15-26-19-12-6-7-13-20(19)29-21(14-23(26)28)16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H,25,27)
InChIKeyGEINWNDNDRNSFQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.03
Rot. Bonds4

About N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 16798364) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID16798364
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC NameN-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccccc1F
InChIInChI=1S/C23H19FN2O2S/c24-17-10-4-5-11-18(17)25-22(27)15-26-19-12-6-7-13-20(19)29-21(14-23(26)28)16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H,25,27)
InChIKeyGEINWNDNDRNSFQ-UHFFFAOYSA-N
XLogP5.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 16798364) is N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is GEINWNDNDRNSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c24-17-10-4-5-11-18(17)25-22(27)15-26-19-12-6-7-13-20(19)29-21(14-23(26)28)16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H,25,27).
What are the key properties of N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 406.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 16798364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).