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

C23H18F2N2O2S — CID 16815041

IUPACN-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O2S/c24-16-10-11-18(17(25)12-16)26-22(28)14-27-19-8-4-5-9-20(19)30-21(13-23(27)29)15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,26,28)
InChIKeyYFBJZMGUSVAKLF-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.17
Rot. Bonds4

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

N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 16815041) has the molecular formula C23H18F2N2O2S and a molecular weight of 424.47 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID16815041
Molecular FormulaC23H18F2N2O2S
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC NameN-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O2S/c24-16-10-11-18(17(25)12-16)26-22(28)14-27-19-8-4-5-9-20(19)30-21(13-23(27)29)15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,26,28)
InChIKeyYFBJZMGUSVAKLF-UHFFFAOYSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 16815041) is N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is YFBJZMGUSVAKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2S/c24-16-10-11-18(17(25)12-16)26-22(28)14-27-19-8-4-5-9-20(19)30-21(13-23(27)29)15-6-2-1-3-7-15/h1-12,21H,13-14H2,(H,26,28).
What are the key properties of N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 424.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 16815041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).