1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone

C26H33FN2O4S — CID 118223064

IUPAC1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H33FN2O4S/c1-18-8-11-25(20-6-4-3-5-7-20)34(32,33)29(18)17-23-10-9-22(16-24(23)27)26(31)21-12-14-28(15-13-21)19(2)30/h3-7,9-10,16,18,21,25-26,31H,8,11-15,17H2,1-2H3/t18-,25+,26?/m0/s1
InChIKeyCXGXUOMDBOLWIF-BHSDOMOJSA-N
MW488.63 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone

1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 118223064) has the molecular formula C26H33FN2O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID118223064
Molecular FormulaC26H33FN2O4S
Molecular Weight488.63 g/mol
Exact Mass488.21
IUPAC Name1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C26H33FN2O4S/c1-18-8-11-25(20-6-4-3-5-7-20)34(32,33)29(18)17-23-10-9-22(16-24(23)27)26(31)21-12-14-28(15-13-21)19(2)30/h3-7,9-10,16,18,21,25-26,31H,8,11-15,17H2,1-2H3/t18-,25+,26?/m0/s1
InChIKeyCXGXUOMDBOLWIF-BHSDOMOJSA-N
XLogP4.17
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone (CID 118223064) is 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is CXGXUOMDBOLWIF-BHSDOMOJSA-N. The full InChI is InChI=1S/C26H33FN2O4S/c1-18-8-11-25(20-6-4-3-5-7-20)34(32,33)29(18)17-23-10-9-22(16-24(23)27)26(31)21-12-14-28(15-13-21)19(2)30/h3-7,9-10,16,18,21,25-26,31H,8,11-15,17H2,1-2H3/t18-,25+,26?/m0/s1.
What are the key properties of 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone?
1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 488.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118223064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).