5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one

C25H27F2N3O4S — CID 134438821

IUPAC5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CC(c2n[nH]c(=O)o2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C25H27F2N3O4S/c1-15-12-25(13-15,23-28-29-24(31)34-23)19-11-20(26)18(10-21(19)27)14-30-16(2)8-9-22(35(30,32)33)17-6-4-3-5-7-17/h3-7,10-11,15-16,22H,8-9,12-14H2,1-2H3,(H,29,31)/t15?,16-,22+,25?/m0/s1
InChIKeyPSSGZSGCHHRBFW-OFEVBENQSA-N
MW503.57 g/mol
LogP4.41
Rot. Bonds5

About 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one

5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 134438821) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID134438821
Molecular FormulaC25H27F2N3O4S
Molecular Weight503.57 g/mol
Exact Mass503.17
IUPAC Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CC(c2n[nH]c(=O)o2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C25H27F2N3O4S/c1-15-12-25(13-15,23-28-29-24(31)34-23)19-11-20(26)18(10-21(19)27)14-30-16(2)8-9-22(35(30,32)33)17-6-4-3-5-7-17/h3-7,10-11,15-16,22H,8-9,12-14H2,1-2H3,(H,29,31)/t15?,16-,22+,25?/m0/s1
InChIKeyPSSGZSGCHHRBFW-OFEVBENQSA-N
XLogP4.41
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

5-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-3H-1,3,4-oxadiazol-2-one
CID 121414917
5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-methoxymethyl]-3H-1,3,4-oxadiazol-2-one
CID 121414911
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
5-[(S)-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-ethoxymethyl]-3H-1,3,4-oxadiazol-2-one
CID 121414899
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
(3S,6R)-2-[[4-[3,3-dimethoxy-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]-2,5-difluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 134430450
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(1H-pyrazol-5-ylmethyl)oxetan-3-amine
CID 134430412
[8-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-trimethylsilane
CID 140785593
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 135325907
3-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
CID 134430433
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one (CID 134438821) is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one is CC1CC(c2n[nH]c(=O)o2)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.
What is the InChIKey of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PSSGZSGCHHRBFW-OFEVBENQSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-15-12-25(13-15,23-28-29-24(31)34-23)19-11-20(26)18(10-21(19)27)14-30-16(2)8-9-22(35(30,32)33)17-6-4-3-5-7-17/h3-7,10-11,15-16,22H,8-9,12-14H2,1-2H3,(H,29,31)/t15?,16-,22+,25?/m0/s1.
What are the key properties of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 503.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobutyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134438821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).