2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide

C28H27F2N3O3S — CID 68606876

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1
InChIInChI=1S/C28H27F2N3O3S/c1-17(32-24(34)15-18-13-20(29)16-21(30)14-18)27(35)33-23-10-6-5-9-22(23)25-26(19-7-3-2-4-8-19)37-12-11-31-28(25)36/h2-10,13-14,16-17,25-26H,11-12,15H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t17?,25-,26-/m0/s1
InChIKeyGAOFQFVNLPRPNX-ZSXHFAANSA-N
MW523.61 g/mol
LogP4.34
Rot. Bonds7

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide (PubChem CID 68606876) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
PubChem CID68606876
Molecular FormulaC28H27F2N3O3S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1
InChIInChI=1S/C28H27F2N3O3S/c1-17(32-24(34)15-18-13-20(29)16-21(30)14-18)27(35)33-23-10-6-5-9-22(23)25-26(19-7-3-2-4-8-19)37-12-11-31-28(25)36/h2-10,13-14,16-17,25-26H,11-12,15H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t17?,25-,26-/m0/s1
InChIKeyGAOFQFVNLPRPNX-ZSXHFAANSA-N
XLogP4.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide (CID 68606876) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccccc1[C@@H]1C(=O)NCCS[C@H]1c1ccccc1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
The InChIKey is GAOFQFVNLPRPNX-ZSXHFAANSA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-17(32-24(34)15-18-13-20(29)16-21(30)14-18)27(35)33-23-10-6-5-9-22(23)25-26(19-7-3-2-4-8-19)37-12-11-31-28(25)36/h2-10,13-14,16-17,25-26H,11-12,15H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t17?,25-,26-/m0/s1.
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide has a molecular weight of 523.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[2-[(6R,7R)-5-oxo-7-phenyl-1,4-thiazepan-6-yl]phenyl]propanamide is sourced from PubChem (CID 68606876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).