2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide

C19H28FN3O4S — CID 118232631

IUPAC2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(NCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C19H28FN3O4S/c1-14-3-2-10-28(25,26)23(14)13-15-4-5-16(11-17(15)20)19(22-12-18(21)24)6-8-27-9-7-19/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyUBYQUUXTNXPWKD-AWEZNQCLSA-N
MW413.52 g/mol
LogP1.22
Rot. Bonds6

About 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide

2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide (PubChem CID 118232631) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide
PubChem CID118232631
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(NCC(N)=O)CCOCC2)cc1F
InChIInChI=1S/C19H28FN3O4S/c1-14-3-2-10-28(25,26)23(14)13-15-4-5-16(11-17(15)20)19(22-12-18(21)24)6-8-27-9-7-19/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3,(H2,21,24)/t14-/m0/s1
InChIKeyUBYQUUXTNXPWKD-AWEZNQCLSA-N
XLogP1.22
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide?
The IUPAC name of 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide (CID 118232631) is 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide?
The canonical SMILES for 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide is C[C@H]1CCCS(=O)(=O)N1Cc1ccc(C2(NCC(N)=O)CCOCC2)cc1F.
What is the InChIKey of 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide?
The InChIKey is UBYQUUXTNXPWKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-14-3-2-10-28(25,26)23(14)13-15-4-5-16(11-17(15)20)19(22-12-18(21)24)6-8-27-9-7-19/h4-5,11,14,22H,2-3,6-10,12-13H2,1H3,(H2,21,24)/t14-/m0/s1.
What are the key properties of 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide?
2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]amino]acetamide is sourced from PubChem (CID 118232631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).