3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide

C28H37FN2O4S — CID 118232771

IUPAC3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCC(=O)N(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O4S/c1-21-9-12-26(22-7-5-4-6-8-22)36(33,34)31(21)20-23-10-11-24(19-25(23)29)28(15-17-35-18-16-28)14-13-27(32)30(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3/t21-,26+/m0/s1
InChIKeyMNRFERGAAQENFU-HFZDXXHNSA-N
MW516.68 g/mol
LogP4.80
Rot. Bonds7

About 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide (PubChem CID 118232771) has the molecular formula C28H37FN2O4S and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
PubChem CID118232771
Molecular FormulaC28H37FN2O4S
Molecular Weight516.68 g/mol
Exact Mass516.25
IUPAC Name3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCC(=O)N(C)C)CCOCC2)cc1F
InChIInChI=1S/C28H37FN2O4S/c1-21-9-12-26(22-7-5-4-6-8-22)36(33,34)31(21)20-23-10-11-24(19-25(23)29)28(15-17-35-18-16-28)14-13-27(32)30(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3/t21-,26+/m0/s1
InChIKeyMNRFERGAAQENFU-HFZDXXHNSA-N
XLogP4.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide (CID 118232771) is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCC(=O)N(C)C)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
The InChIKey is MNRFERGAAQENFU-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H37FN2O4S/c1-21-9-12-26(22-7-5-4-6-8-22)36(33,34)31(21)20-23-10-11-24(19-25(23)29)28(15-17-35-18-16-28)14-13-27(32)30(2)3/h4-8,10-11,19,21,26H,9,12-18,20H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide has a molecular weight of 516.68 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 118232771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).