4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide

C23H24F2N2O4S — CID 118227327

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-13-21(30)22(31)23(14-5-3-2-4-6-14)32-27(13)11-16-9-19(25)17(10-18(16)24)15(12-28)7-8-20(26)29/h2-6,9-10,13,15,23,28H,7-8,11-12H2,1H3,(H2,26,29)/t13-,15?,23+/m0/s1
InChIKeyWLWWBXGVPRQFNK-PTRKLYBWSA-N
MW462.52 g/mol
LogP3.04
Rot. Bonds8

About 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (PubChem CID 118227327) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
PubChem CID118227327
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-13-21(30)22(31)23(14-5-3-2-4-6-14)32-27(13)11-16-9-19(25)17(10-18(16)24)15(12-28)7-8-20(26)29/h2-6,9-10,13,15,23,28H,7-8,11-12H2,1H3,(H2,26,29)/t13-,15?,23+/m0/s1
InChIKeyWLWWBXGVPRQFNK-PTRKLYBWSA-N
XLogP3.04
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide (CID 118227327) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
The InChIKey is WLWWBXGVPRQFNK-PTRKLYBWSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-13-21(30)22(31)23(14-5-3-2-4-6-14)32-27(13)11-16-9-19(25)17(10-18(16)24)15(12-28)7-8-20(26)29/h2-6,9-10,13,15,23,28H,7-8,11-12H2,1H3,(H2,26,29)/t13-,15?,23+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide has a molecular weight of 462.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide is sourced from PubChem (CID 118227327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).