4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide

C24H26F2N2O4S — CID 123518542

IUPAC4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C24H26F2N2O4S/c1-2-19-9-10-23(16-6-4-3-5-7-16)33(31,32)28(19)14-18-12-22(26)20(13-21(18)25)17(15-29)8-11-24(27)30/h1,3-7,12-13,17,19,23,29H,8-11,14-15H2,(H2,27,30)
InChIKeyAPFIBCPGAOKUAE-UHFFFAOYSA-N
MW476.55 g/mol
LogP2.97
Rot. Bonds8

About 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide

4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide (PubChem CID 123518542) has the molecular formula C24H26F2N2O4S and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide.

Molecular Properties

Compound Name4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide
PubChem CID123518542
Molecular FormulaC24H26F2N2O4S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F
InChIInChI=1S/C24H26F2N2O4S/c1-2-19-9-10-23(16-6-4-3-5-7-16)33(31,32)28(19)14-18-12-22(26)20(13-21(18)25)17(15-29)8-11-24(27)30/h1,3-7,12-13,17,19,23,29H,8-11,14-15H2,(H2,27,30)
InChIKeyAPFIBCPGAOKUAE-UHFFFAOYSA-N
XLogP2.97
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-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

Related Compounds

US9751873, Example 139
CID 118222950
US9751873, Example 143
CID 118223050
US9751873, Example 130
CID 118223131
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
CID 118223052
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
CID 118223133
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanamide
CID 118227327
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetamide
CID 118232770
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoic acid
CID 121432505
3-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide
CID 123447467
2-[4-[3-Fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
3-[1-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-2-hydroxyethyl]-1-methylpyrrolidin-2-one
CID 123814103
3-[1-[4-[(3-Ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide
CID 123958513

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide?
The IUPAC name of 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide (CID 123518542) is 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide.
What is the SMILES notation for 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide?
The canonical SMILES for 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide is C#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC(N)=O)cc1F.
What is the InChIKey of 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide?
The InChIKey is APFIBCPGAOKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O4S/c1-2-19-9-10-23(16-6-4-3-5-7-16)33(31,32)28(19)14-18-12-22(26)20(13-21(18)25)17(15-29)8-11-24(27)30/h1,3-7,12-13,17,19,23,29H,8-11,14-15H2,(H2,27,30).
What are the key properties of 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide?
4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide has a molecular weight of 476.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-5-hydroxypentanamide is sourced from PubChem (CID 123518542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).