3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide

C26H32F2N2O3S — CID 129114758

IUPAC3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)N(C)C)CC2)cc1F
InChIInChI=1S/C26H32F2N2O3S/c1-18-9-10-24(19-7-5-4-6-8-19)34(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(13-14-26)12-11-25(31)29(2)3/h4-8,15-16,18,24H,9-14,17H2,1-3H3/t18-,24+/m0/s1
InChIKeyYKWPWLMSDXWCDF-MHECFPHRSA-N
MW490.62 g/mol
LogP4.92
Rot. Bonds7

About 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide (PubChem CID 129114758) has the molecular formula C26H32F2N2O3S and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide
PubChem CID129114758
Molecular FormulaC26H32F2N2O3S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)N(C)C)CC2)cc1F
InChIInChI=1S/C26H32F2N2O3S/c1-18-9-10-24(19-7-5-4-6-8-19)34(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(13-14-26)12-11-25(31)29(2)3/h4-8,15-16,18,24H,9-14,17H2,1-3H3/t18-,24+/m0/s1
InChIKeyYKWPWLMSDXWCDF-MHECFPHRSA-N
XLogP4.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]methyl]benzamide
CID 71718094
N-[4-(1-Acetyl-piperidin-4-yl)-2-fluoro-benzyl]-C-phenyl-N-(2,2,2-trifluoro-ethyl)-methanesulfonamide
CID 86690649
US9751873, Example 115
CID 118223101
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]benzamide
CID 118353791
5-cyclopropyl-2-fluoro-4-[[4-(fluoromethyl)-4-(4-fluorophenyl)piperidin-1-yl]methyl]-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274449
US10059668, Example 46
CID 129098141
US10059668, Example 47
CID 129098169
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 4622974
N,N-Dimethyl-2-(2-oxo-5,5-diphenylpiperidin-1-YL)ethanesulfonamide
CID 72866569
(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
3-fluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 11179250

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide (CID 129114758) is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)N(C)C)CC2)cc1F.
What is the InChIKey of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide?
The InChIKey is YKWPWLMSDXWCDF-MHECFPHRSA-N. The full InChI is InChI=1S/C26H32F2N2O3S/c1-18-9-10-24(19-7-5-4-6-8-19)34(32,33)30(18)17-20-15-23(28)21(16-22(20)27)26(13-14-26)12-11-25(31)29(2)3/h4-8,15-16,18,24H,9-14,17H2,1-3H3/t18-,24+/m0/s1.
What are the key properties of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide?
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide has a molecular weight of 490.62 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 129114758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).