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

C24H28F2N2O3S — CID 118232769

IUPAC3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)CC2)cc1F
InChIInChI=1S/C24H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)28(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(27)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H2,27,29)/t16-,22+/m0/s1
InChIKeyOGVKCWGPERCDNZ-KSFYIVLOSA-N
MW462.56 g/mol
LogP4.32
Rot. Bonds7

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

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide (PubChem CID 118232769) has the molecular formula C24H28F2N2O3S and a molecular weight of 462.56 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]propanamide.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
PubChem CID118232769
Molecular FormulaC24H28F2N2O3S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)CC2)cc1F
InChIInChI=1S/C24H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)28(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(27)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H2,27,29)/t16-,22+/m0/s1
InChIKeyOGVKCWGPERCDNZ-KSFYIVLOSA-N
XLogP4.32
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
CID 135325935
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
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
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
CID 134430293
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
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
[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
3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
CID 123315439

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]propanamide?
The IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide (CID 118232769) is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide.
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]propanamide?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(N)=O)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]propanamide?
The InChIKey is OGVKCWGPERCDNZ-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H28F2N2O3S/c1-16-7-8-22(17-5-3-2-4-6-17)32(30,31)28(16)15-18-13-21(26)19(14-20(18)25)24(11-12-24)10-9-23(27)29/h2-6,13-14,16,22H,7-12,15H2,1H3,(H2,27,29)/t16-,22+/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]propanamide?
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide has a molecular weight of 462.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 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]propanamide is sourced from PubChem (CID 118232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).