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

C25H26F2N2O3S — CID 123958513

IUPAC3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)CC2)cc1F
InChIInChI=1S/C25H26F2N2O3S/c1-2-19-8-9-23(17-6-4-3-5-7-17)33(31,32)29(19)16-18-14-22(27)20(15-21(18)26)25(12-13-25)11-10-24(28)30/h1,3-7,14-15,19,23H,8-13,16H2,(H2,28,30)
InChIKeyPRIVRSHZLLTRTK-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.93
Rot. Bonds7

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

3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide (PubChem CID 123958513) has the molecular formula C25H26F2N2O3S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide.

Molecular Properties

Compound Name3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide
PubChem CID123958513
Molecular FormulaC25H26F2N2O3S
Molecular Weight472.56 g/mol
Exact Mass472.16
IUPAC Name3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide
SMILESC#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)CC2)cc1F
InChIInChI=1S/C25H26F2N2O3S/c1-2-19-8-9-23(17-6-4-3-5-7-17)33(31,32)29(19)16-18-14-22(27)20(15-21(18)26)25(12-13-25)11-10-24(28)30/h1,3-7,14-15,19,23H,8-13,16H2,(H2,28,30)
InChIKeyPRIVRSHZLLTRTK-UHFFFAOYSA-N
XLogP3.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US9751873, Example 115
CID 118223101
US10059668, Example 46
CID 129098141
US10059668, Example 47
CID 129098169
(4aR,8aR)-1-cyclopropyl-2,2-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-3H-benzo[c]thiazine-4a-carboxamide
CID 132334880
(4aR,8aR)-1-cyclopropyl-N-[(2,5-difluorophenyl)methyl]-2,2-dioxo-4,5,6,7,8,8a-hexahydro-3H-benzo[c]thiazine-4a-carboxamide
CID 132334883
2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11224732
2,5-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11408332
N-[bis(3-fluorophenyl)methyl]-2-[1-[2-(cyclopropylsulfonylamino)-3,3-dimethylbutyl]piperidin-4-yl]acetamide
CID 57993445
N-[2-[4-(2,4-difluorophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
CID 59185732
N-[3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
CID 67105441
N-[3-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
CID 67105443
N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
CID 67105444

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide?
The IUPAC name of 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide (CID 123958513) is 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide.
What is the SMILES notation for 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide?
The canonical SMILES for 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide is C#CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)CC2)cc1F.
What is the InChIKey of 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide?
The InChIKey is PRIVRSHZLLTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3S/c1-2-19-8-9-23(17-6-4-3-5-7-17)33(31,32)29(19)16-18-14-22(27)20(15-21(18)26)25(12-13-25)11-10-24(28)30/h1,3-7,14-15,19,23H,8-13,16H2,(H2,28,30).
What are the key properties of 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide?
3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide has a molecular weight of 472.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]cyclopropyl]propanamide is sourced from PubChem (CID 123958513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).