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

C22H26F2N4O4S — CID 121432522

IUPAC[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea
SMILESCC(C(=O)NNC(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H26F2N4O4S/c1-13-8-9-20(15-6-4-3-5-7-15)33(31,32)28(13)12-16-10-19(24)17(11-18(16)23)14(2)21(29)26-27-22(25)30/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,26,29)(H3,25,27,30)/t13-,14?,20+/m0/s1
InChIKeyHJDBFWGIPZIHRD-YFCRFVGBSA-N
MW480.54 g/mol
LogP2.82
Rot. Bonds5

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

[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea (PubChem CID 121432522) has the molecular formula C22H26F2N4O4S and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea.

Molecular Properties

Compound Name[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea
PubChem CID121432522
Molecular FormulaC22H26F2N4O4S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Name[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea
SMILESCC(C(=O)NNC(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H26F2N4O4S/c1-13-8-9-20(15-6-4-3-5-7-15)33(31,32)28(13)12-16-10-19(24)17(11-18(16)23)14(2)21(29)26-27-22(25)30/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,26,29)(H3,25,27,30)/t13-,14?,20+/m0/s1
InChIKeyHJDBFWGIPZIHRD-YFCRFVGBSA-N
XLogP2.82
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 115
CID 118223101
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076554
4-Fluoro-N'-(1-phenylmethanesulfonylpiperidine-4-carbonyl)benzohydrazide
CID 1444957
2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]phenyl]acetamide
CID 117796426
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121414893
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]propanehydrazide
CID 121414894
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
CID 121432464
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetohydrazide
CID 121432472
[2-[2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetyl]hydrazinyl]-2-oxoethyl] acetate
CID 121432478

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea?
The IUPAC name of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea (CID 121432522) is [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea.
What is the SMILES notation for [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea?
The canonical SMILES for [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea is CC(C(=O)NNC(N)=O)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea?
The InChIKey is HJDBFWGIPZIHRD-YFCRFVGBSA-N. The full InChI is InChI=1S/C22H26F2N4O4S/c1-13-8-9-20(15-6-4-3-5-7-15)33(31,32)28(13)12-16-10-19(24)17(11-18(16)23)14(2)21(29)26-27-22(25)30/h3-7,10-11,13-14,20H,8-9,12H2,1-2H3,(H,26,29)(H3,25,27,30)/t13-,14?,20+/m0/s1.
What are the key properties of [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea?
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea has a molecular weight of 480.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea is sourced from PubChem (CID 121432522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).