tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate

C22H27FN2O4S — CID 129015827

IUPACtert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)c(F)c1
InChIInChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(26)24-18-12-11-17(19(23)14-18)15-25-13-7-10-20(30(25,27)28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyOTWGZCZKESKGSR-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate

tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate (PubChem CID 129015827) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate
PubChem CID129015827
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nametert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)c(F)c1
InChIInChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(26)24-18-12-11-17(19(23)14-18)15-25-13-7-10-20(30(25,27)28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,24,26)
InChIKeyOTWGZCZKESKGSR-UHFFFAOYSA-N
XLogP4.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate (CID 129015827) is tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CN2CCCC(c3ccccc3)S2(=O)=O)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate?
The InChIKey is OTWGZCZKESKGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-22(2,3)29-21(26)24-18-12-11-17(19(23)14-18)15-25-13-7-10-20(30(25,27)28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,20H,7,10,13,15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate?
tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate has a molecular weight of 434.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 129015827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).