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

C23H28F2N2O3S — CID 145227045

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
SMILESCCNC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)COC1
InChIInChI=1S/C23H28F2N2O3S/c1-3-26-23(14-30-15-23)19-12-20(24)18(11-21(19)25)13-27-16(2)9-10-22(31(27,28)29)17-7-5-4-6-8-17/h4-8,11-12,16,22,26H,3,9-10,13-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyBBZYKTVMBTWQQI-KSFYIVLOSA-N
MW450.55 g/mol
LogP3.86
Rot. Bonds6

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

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine (PubChem CID 145227045) has the molecular formula C23H28F2N2O3S and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
PubChem CID145227045
Molecular FormulaC23H28F2N2O3S
Molecular Weight450.55 g/mol
Exact Mass450.18
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
SMILESCCNC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)COC1
InChIInChI=1S/C23H28F2N2O3S/c1-3-26-23(14-30-15-23)19-12-20(24)18(11-21(19)25)13-27-16(2)9-10-22(31(27,28)29)17-7-5-4-6-8-17/h4-8,11-12,16,22,26H,3,9-10,13-15H2,1-2H3/t16-,22+/m0/s1
InChIKeyBBZYKTVMBTWQQI-KSFYIVLOSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine with MolForge

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Related Compounds

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
N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 134430438
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 123776683
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-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid
CID 138532454
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
[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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine (CID 145227045) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine is CCNC1(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)COC1.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine?
The InChIKey is BBZYKTVMBTWQQI-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H28F2N2O3S/c1-3-26-23(14-30-15-23)19-12-20(24)18(11-21(19)25)13-27-16(2)9-10-22(31(27,28)29)17-7-5-4-6-8-17/h4-8,11-12,16,22,26H,3,9-10,13-15H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine?
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine has a molecular weight of 450.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine is sourced from PubChem (CID 145227045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).