N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

C26H32FN3O5S — CID 118232666

IUPACN-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C26H32FN3O5S/c1-18-7-10-23(19-5-3-2-4-6-19)36(33,34)30(18)17-20-8-9-21(15-22(20)27)26(11-13-35-14-12-26)25(32)29-16-24(28)31/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H2,28,31)(H,29,32)/t18-,23+/m0/s1
InChIKeyDMYYQLUTBTVJCT-FDDCHVKYSA-N
MW517.62 g/mol
LogP2.53
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 118232666) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID118232666
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC NameN-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C26H32FN3O5S/c1-18-7-10-23(19-5-3-2-4-6-19)36(33,34)30(18)17-20-8-9-21(15-22(20)27)26(11-13-35-14-12-26)25(32)29-16-24(28)31/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H2,28,31)(H,29,32)/t18-,23+/m0/s1
InChIKeyDMYYQLUTBTVJCT-FDDCHVKYSA-N
XLogP2.53
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 118232666) is N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCC(N)=O)CCOCC2)cc1F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is DMYYQLUTBTVJCT-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-18-7-10-23(19-5-3-2-4-6-19)36(33,34)30(18)17-20-8-9-21(15-22(20)27)26(11-13-35-14-12-26)25(32)29-16-24(28)31/h2-6,8-9,15,18,23H,7,10-14,16-17H2,1H3,(H2,28,31)(H,29,32)/t18-,23+/m0/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 118232666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).