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

C28H37FN2O4S — CID 123452498

IUPAC3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
SMILESCC1CCC(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
InChIKeyMNRFERGAAQENFU-UHFFFAOYSA-N
MW516.68 g/mol
LogP4.80
Rot. Bonds7

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

3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide (PubChem CID 123452498) has the molecular formula C28H37FN2O4S and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[(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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
PubChem CID123452498
Molecular FormulaC28H37FN2O4S
Molecular Weight516.68 g/mol
Exact Mass516.25
IUPAC Name3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide
SMILESCC1CCC(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
InChIKeyMNRFERGAAQENFU-UHFFFAOYSA-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

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

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Related Compounds

US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 103
CID 118223069
US9751873, Example 57
CID 118223097
US9751873, Example 106
CID 118223130
US9751873, Example 102
CID 118230691
US9751873, Example 107
CID 118230693
US9751873, Example 159
CID 118222954
N-benzyl-N-[[9-(1-phenylcyclopentanecarbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methyl]methanesulfonamide
CID 178294019
2-[1-Benzyl-3-(3,4-difluorophenyl)-6-oxopiperidin-3-yl]ethyl methanesulfonate
CID 21840094
2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate
CID 87270579
2-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl sulfamate
CID 87270580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[(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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide (CID 123452498) is 3-[4-[3-fluoro-4-[(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-[(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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CCC(=O)N(C)C)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
The InChIKey is MNRFERGAAQENFU-UHFFFAOYSA-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.
What are the key properties of 3-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide?
3-[4-[3-fluoro-4-[(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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 123452498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).