benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

C23H18F2N2O3S — CID 68916882

IUPACbenzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESO=C(N[C@H]1C(=O)Nc2ccccc2S[C@@H]1c1cc(F)ccc1F)OCc1ccccc1
InChIInChI=1S/C23H18F2N2O3S/c24-15-10-11-17(25)16(12-15)21-20(22(28)26-18-8-4-5-9-19(18)31-21)27-23(29)30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21-/m1/s1
InChIKeyZVTSGCIATGNBSZ-NHCUHLMSSA-N
MW440.47 g/mol
LogP5.05
Rot. Bonds4

About benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 68916882) has the molecular formula C23H18F2N2O3S and a molecular weight of 440.47 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID68916882
Molecular FormulaC23H18F2N2O3S
Molecular Weight440.47 g/mol
Exact Mass440.10
IUPAC Namebenzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESO=C(N[C@H]1C(=O)Nc2ccccc2S[C@@H]1c1cc(F)ccc1F)OCc1ccccc1
InChIInChI=1S/C23H18F2N2O3S/c24-15-10-11-17(25)16(12-15)21-20(22(28)26-18-8-4-5-9-19(18)31-21)27-23(29)30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21-/m1/s1
InChIKeyZVTSGCIATGNBSZ-NHCUHLMSSA-N
XLogP5.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 14648631
benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 14648551
(2R)-2-amino-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(2R,3R)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 142880300
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
CID 68605838
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
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CID 118298662
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 68916882) is benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is O=C(N[C@H]1C(=O)Nc2ccccc2S[C@@H]1c1cc(F)ccc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is ZVTSGCIATGNBSZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H18F2N2O3S/c24-15-10-11-17(25)16(12-15)21-20(22(28)26-18-8-4-5-9-19(18)31-21)27-23(29)30-13-14-6-2-1-3-7-14/h1-12,20-21H,13H2,(H,26,28)(H,27,29)/t20-,21-/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 440.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 68916882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).