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

C23H27F2N3O4S — CID 129114806

IUPAC2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC(N)=O)COC2)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-15-7-8-21(16-5-3-2-4-6-16)33(30,31)28(15)12-17-9-20(25)18(10-19(17)24)23(13-32-14-23)27-11-22(26)29/h2-6,9-10,15,21,27H,7-8,11-14H2,1H3,(H2,26,29)/t15-,21+/m0/s1
InChIKeyMDSBNIFKMQIAOR-YCRPNKLZSA-N
MW479.55 g/mol
LogP2.32
Rot. Bonds7

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

2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide (PubChem CID 129114806) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide
PubChem CID129114806
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Name2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC(N)=O)COC2)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-15-7-8-21(16-5-3-2-4-6-16)33(30,31)28(15)12-17-9-20(25)18(10-19(17)24)23(13-32-14-23)27-11-22(26)29/h2-6,9-10,15,21,27H,7-8,11-14H2,1H3,(H2,26,29)/t15-,21+/m0/s1
InChIKeyMDSBNIFKMQIAOR-YCRPNKLZSA-N
XLogP2.32
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide?
The IUPAC name of 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide (CID 129114806) is 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide.
What is the SMILES notation for 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide?
The canonical SMILES for 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NCC(N)=O)COC2)cc1F.
What is the InChIKey of 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide?
The InChIKey is MDSBNIFKMQIAOR-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-15-7-8-21(16-5-3-2-4-6-16)33(30,31)28(15)12-17-9-20(25)18(10-19(17)24)23(13-32-14-23)27-11-22(26)29/h2-6,9-10,15,21,27H,7-8,11-14H2,1H3,(H2,26,29)/t15-,21+/m0/s1.
What are the key properties of 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide?
2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide has a molecular weight of 479.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]amino]acetamide is sourced from PubChem (CID 129114806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).