3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide

C25H27F2N3O3S — CID 135325935

IUPAC3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(CC#N)C2)cc1F
InChIInChI=1S/C25H27F2N3O3S/c1-16-7-8-23(18-5-3-2-4-6-18)34(32,33)30(16)15-19-11-22(27)20(12-21(19)26)25(24(29)31)13-17(14-25)9-10-28/h2-6,11-12,16-17,23H,7-9,13-15H2,1H3,(H2,29,31)/t16-,17?,23+,25?/m0/s1
InChIKeySETFANLQCLZXBA-RAUQHGSZSA-N
MW487.57 g/mol
LogP4.07
Rot. Bonds6

About 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide

3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide (PubChem CID 135325935) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
PubChem CID135325935
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(CC#N)C2)cc1F
InChIInChI=1S/C25H27F2N3O3S/c1-16-7-8-23(18-5-3-2-4-6-18)34(32,33)30(16)15-19-11-22(27)20(12-21(19)26)25(24(29)31)13-17(14-25)9-10-28/h2-6,11-12,16-17,23H,7-9,13-15H2,1H3,(H2,29,31)/t16-,17?,23+,25?/m0/s1
InChIKeySETFANLQCLZXBA-RAUQHGSZSA-N
XLogP4.07
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide (CID 135325935) is 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(CC#N)C2)cc1F.
What is the InChIKey of 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide?
The InChIKey is SETFANLQCLZXBA-RAUQHGSZSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c1-16-7-8-23(18-5-3-2-4-6-18)34(32,33)30(16)15-19-11-22(27)20(12-21(19)26)25(24(29)31)13-17(14-25)9-10-28/h2-6,11-12,16-17,23H,7-9,13-15H2,1H3,(H2,29,31)/t16-,17?,23+,25?/m0/s1.
What are the key properties of 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide?
3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 135325935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).