1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine

C26H31FN4O3S — CID 145227083

IUPAC1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(C2(c3ccc(CN4CCC[C@H](c5ccccc5)S4=O)c(F)c3)CCOCC2)no1
InChIInChI=1S/C26H31FN4O3S/c1-28-17-24-29-25(30-34-24)26(11-14-33-15-12-26)21-10-9-20(22(27)16-21)18-31-13-5-8-23(35(31)32)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,23,28H,5,8,11-15,17-18H2,1H3/t23-,35?/m1/s1
InChIKeyPAJFWQHGXVIXMV-MMHRDOBHSA-N
MW498.62 g/mol
LogP4.03
Rot. Bonds7

About 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine

1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine (PubChem CID 145227083) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
PubChem CID145227083
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC Name1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
SMILESCNCc1nc(C2(c3ccc(CN4CCC[C@H](c5ccccc5)S4=O)c(F)c3)CCOCC2)no1
InChIInChI=1S/C26H31FN4O3S/c1-28-17-24-29-25(30-34-24)26(11-14-33-15-12-26)21-10-9-20(22(27)16-21)18-31-13-5-8-23(35(31)32)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,23,28H,5,8,11-15,17-18H2,1H3/t23-,35?/m1/s1
InChIKeyPAJFWQHGXVIXMV-MMHRDOBHSA-N
XLogP4.03
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine with MolForge

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Related Compounds

4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-ol
CID 139542266
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
CID 139542142
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
CID 118225249
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 139542286
N-[[3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 45190975
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542406
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]-N,N-dimethylacetamide
CID 129114745
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
CID 123199015

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine (CID 145227083) is 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine is CNCc1nc(C2(c3ccc(CN4CCC[C@H](c5ccccc5)S4=O)c(F)c3)CCOCC2)no1.
What is the InChIKey of 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
The InChIKey is PAJFWQHGXVIXMV-MMHRDOBHSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-28-17-24-29-25(30-34-24)26(11-14-33-15-12-26)21-10-9-20(22(27)16-21)18-31-13-5-8-23(35(31)32)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,23,28H,5,8,11-15,17-18H2,1H3/t23-,35?/m1/s1.
What are the key properties of 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine?
1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine has a molecular weight of 498.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-fluoro-4-[[(6R)-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 145227083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).