tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

C24H30FN3O5S — CID 129201948

IUPACtert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(CCOCc2ccccc2)(c2ccccc2F)CS1(=O)=O
InChIInChI=1S/C24H30FN3O5S/c1-23(2,3)33-22(29)26-21-27-24(17-34(30,31)28(21)4,19-12-8-9-13-20(19)25)14-15-32-16-18-10-6-5-7-11-18/h5-13H,14-17H2,1-4H3,(H,26,27,29)
InChIKeyRXLXYQFBDMETMN-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 129201948) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID129201948
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Nametert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=NC(CCOCc2ccccc2)(c2ccccc2F)CS1(=O)=O
InChIInChI=1S/C24H30FN3O5S/c1-23(2,3)33-22(29)26-21-27-24(17-34(30,31)28(21)4,19-12-8-9-13-20(19)25)14-15-32-16-18-10-6-5-7-11-18/h5-13H,14-17H2,1-4H3,(H,26,27,29)
InChIKeyRXLXYQFBDMETMN-UHFFFAOYSA-N
XLogP3.78
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 129201948) is tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=NC(CCOCc2ccccc2)(c2ccccc2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is RXLXYQFBDMETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-23(2,3)33-22(29)26-21-27-24(17-34(30,31)28(21)4,19-12-8-9-13-20(19)25)14-15-32-16-18-10-6-5-7-11-18/h5-13H,14-17H2,1-4H3,(H,26,27,29).
What are the key properties of tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 491.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 129201948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).