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

C21H16F2N2O3S — CID 20878281

IUPACN-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C21H16F2N2O3S/c22-13-7-8-15(14(23)10-13)24-20(26)12-25-16-4-1-2-6-18(16)29-19(11-21(25)27)17-5-3-9-28-17/h1-10,19H,11-12H2,(H,24,26)
InChIKeyPLIOYZWPKIQPLN-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.77
Rot. Bonds4

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

N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 20878281) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID20878281
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC NameN-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccc(F)cc1F
InChIInChI=1S/C21H16F2N2O3S/c22-13-7-8-15(14(23)10-13)24-20(26)12-25-16-4-1-2-6-18(16)29-19(11-21(25)27)17-5-3-9-28-17/h1-10,19H,11-12H2,(H,24,26)
InChIKeyPLIOYZWPKIQPLN-UHFFFAOYSA-N
XLogP4.77
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 5310428
N-(2,4-dimethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117145
N-(4-ethylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 7117153
2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-methylphenyl)acetamide
CID 16815043
N-(furan-2-ylmethyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51409437
N-(4-acetylphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27396835
N-(3,4-dimethoxyphenyl)-2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40775373
2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 27567846
ethyl 4-[[2-[(2S)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]benzoate
CID 27651596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 16806713
N-(2,4-difluorophenyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 126458852
5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 46843793

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 20878281) is N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is PLIOYZWPKIQPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c22-13-7-8-15(14(23)10-13)24-20(26)12-25-16-4-1-2-6-18(16)29-19(11-21(25)27)17-5-3-9-28-17/h1-10,19H,11-12H2,(H,24,26).
What are the key properties of N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 414.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 20878281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).