2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide

C22H27F2N3O3S — CID 135325872

IUPAC2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
SMILESCC(NCC(N)=O)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H27F2N3O3S/c1-13(27-12-22(25)28)17-10-18(23)16(8-19(17)24)9-20-14(2)26-11-21(31(20,29)30)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,26-27H,9,11-12H2,1-2H3,(H2,25,28)/t13?,14-,20?,21-/m0/s1
InChIKeyRSPIMGAFVVNGFJ-ODMCYRAYSA-N
MW451.54 g/mol
LogP2.16
Rot. Bonds7

About 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide

2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide (PubChem CID 135325872) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide.

Molecular Properties

Compound Name2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
PubChem CID135325872
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
SMILESCC(NCC(N)=O)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H27F2N3O3S/c1-13(27-12-22(25)28)17-10-18(23)16(8-19(17)24)9-20-14(2)26-11-21(31(20,29)30)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,26-27H,9,11-12H2,1-2H3,(H2,25,28)/t13?,14-,20?,21-/m0/s1
InChIKeyRSPIMGAFVVNGFJ-ODMCYRAYSA-N
XLogP2.16
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
CID 118223059
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222930
4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 118222928
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 139528827
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
CID 139528762
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
CID 139528900
3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
CID 161485850
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
2-[1-(2,5-difluorophenyl)ethylamino]acetamide
CID 16773661
N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-carboxamide
CID 129260596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide?
The IUPAC name of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide (CID 135325872) is 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide.
What is the SMILES notation for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide?
The canonical SMILES for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide is CC(NCC(N)=O)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide?
The InChIKey is RSPIMGAFVVNGFJ-ODMCYRAYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-13(27-12-22(25)28)17-10-18(23)16(8-19(17)24)9-20-14(2)26-11-21(31(20,29)30)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,26-27H,9,11-12H2,1-2H3,(H2,25,28)/t13?,14-,20?,21-/m0/s1.
What are the key properties of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide?
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide has a molecular weight of 451.54 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide is sourced from PubChem (CID 135325872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).