N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide

C20H21FN2O4S — CID 147066763

IUPACN-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-15(24)17-4-2-16(3-5-17)14-23(19-8-6-18(21)7-9-19)20(25)22-10-12-28(26,27)13-11-22/h2-9H,10-14H2,1H3
InChIKeyBEGFKNWGBXLEFW-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.89
Rot. Bonds4

About N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 147066763) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID147066763
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O4S/c1-15(24)17-4-2-16(3-5-17)14-23(19-8-6-18(21)7-9-19)20(25)22-10-12-28(26,27)13-11-22/h2-9H,10-14H2,1H3
InChIKeyBEGFKNWGBXLEFW-UHFFFAOYSA-N
XLogP2.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 147066763) is N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide is CC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is BEGFKNWGBXLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-15(24)17-4-2-16(3-5-17)14-23(19-8-6-18(21)7-9-19)20(25)22-10-12-28(26,27)13-11-22/h2-9H,10-14H2,1H3.
What are the key properties of N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)methyl]-N-(4-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 147066763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).