5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one

C27H31F2N3O5S — CID 134430419

IUPAC5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3cc(=O)[nH]o3)CCOCC2)cc1F
InChIInChI=1S/C27H31F2N3O5S/c1-18-7-8-25(19-5-3-2-4-6-19)38(34,35)32(18)17-20-13-24(29)22(15-23(20)28)27(9-11-36-12-10-27)30-16-21-14-26(33)31-37-21/h2-6,13-15,18,25,30H,7-12,16-17H2,1H3,(H,31,33)/t18-,25+/m0/s1
InChIKeyOLCNRIJRESZBET-AVRWGWEMSA-N
MW547.62 g/mol
LogP4.10
Rot. Bonds7

About 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one

5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one (PubChem CID 134430419) has the molecular formula C27H31F2N3O5S and a molecular weight of 547.62 g/mol. Its IUPAC name is 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one
PubChem CID134430419
Molecular FormulaC27H31F2N3O5S
Molecular Weight547.62 g/mol
Exact Mass547.20
IUPAC Name5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3cc(=O)[nH]o3)CCOCC2)cc1F
InChIInChI=1S/C27H31F2N3O5S/c1-18-7-8-25(19-5-3-2-4-6-19)38(34,35)32(18)17-20-13-24(29)22(15-23(20)28)27(9-11-36-12-10-27)30-16-21-14-26(33)31-37-21/h2-6,13-15,18,25,30H,7-12,16-17H2,1H3,(H,31,33)/t18-,25+/m0/s1
InChIKeyOLCNRIJRESZBET-AVRWGWEMSA-N
XLogP4.10
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one (CID 134430419) is 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCc3cc(=O)[nH]o3)CCOCC2)cc1F.
What is the InChIKey of 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one?
The InChIKey is OLCNRIJRESZBET-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H31F2N3O5S/c1-18-7-8-25(19-5-3-2-4-6-19)38(34,35)32(18)17-20-13-24(29)22(15-23(20)28)27(9-11-36-12-10-27)30-16-21-14-26(33)31-37-21/h2-6,13-15,18,25,30H,7-12,16-17H2,1H3,(H,31,33)/t18-,25+/m0/s1.
What are the key properties of 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one?
5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one has a molecular weight of 547.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]methyl]-1,2-oxazol-3-one is sourced from PubChem (CID 134430419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).