2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol

C24H29F2NO2S — CID 118227376

IUPAC2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
SMILESCC1CCC(c2ccccc2)SN1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H29F2NO2S/c1-16-7-8-24(18-5-3-2-4-6-18)30-27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-29-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3
InChIKeyNJWVVOFIGPPDOJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.45
Rot. Bonds7

About 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol

2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol (PubChem CID 118227376) has the molecular formula C24H29F2NO2S and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
PubChem CID118227376
Molecular FormulaC24H29F2NO2S
Molecular Weight433.56 g/mol
Exact Mass433.19
IUPAC Name2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
SMILESCC1CCC(c2ccccc2)SN1Cc1cc(F)c(C(CO)CC2COC2)cc1F
InChIInChI=1S/C24H29F2NO2S/c1-16-7-8-24(18-5-3-2-4-6-18)30-27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-29-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3
InChIKeyNJWVVOFIGPPDOJ-UHFFFAOYSA-N
XLogP5.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 116
CID 118223056
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
3-(2-Fluorophenyl)-1-methyl-2-(4-methylphenyl)piperidin-4-ol
CID 70455663
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoic acid
CID 118223109
(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 118227321
(2R)-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118230675

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The IUPAC name of 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol (CID 118227376) is 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol.
What is the SMILES notation for 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The canonical SMILES for 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol is CC1CCC(c2ccccc2)SN1Cc1cc(F)c(C(CO)CC2COC2)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
The InChIKey is NJWVVOFIGPPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO2S/c1-16-7-8-24(18-5-3-2-4-6-18)30-27(16)12-19-10-23(26)21(11-22(19)25)20(13-28)9-17-14-29-15-17/h2-6,10-11,16-17,20,24,28H,7-9,12-15H2,1H3.
What are the key properties of 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol?
2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol has a molecular weight of 433.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol is sourced from PubChem (CID 118227376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).