N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide

C18H21BrN2O4S — CID 56573025

IUPACN-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
SMILESCN(Cc1ccc(Br)o1)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21BrN2O4S/c1-20(13-15-7-8-16(19)25-15)18(22)17(14-5-3-2-4-6-14)21-9-11-26(23,24)12-10-21/h2-8,17H,9-13H2,1H3
InChIKeyOJVSMNLVZGGXPP-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.47
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide

N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide (PubChem CID 56573025) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
PubChem CID56573025
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
SMILESCN(Cc1ccc(Br)o1)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21BrN2O4S/c1-20(13-15-7-8-16(19)25-15)18(22)17(14-5-3-2-4-6-14)21-9-11-26(23,24)12-10-21/h2-8,17H,9-13H2,1H3
InChIKeyOJVSMNLVZGGXPP-UHFFFAOYSA-N
XLogP2.47
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide (CID 56573025) is N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide is CN(Cc1ccc(Br)o1)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The InChIKey is OJVSMNLVZGGXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-20(13-15-7-8-16(19)25-15)18(22)17(14-5-3-2-4-6-14)21-9-11-26(23,24)12-10-21/h2-8,17H,9-13H2,1H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide has a molecular weight of 441.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide is sourced from PubChem (CID 56573025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).