2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide

C22H23FN4O3S — CID 56513855

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(-n2ccnc2)c(F)c1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H23FN4O3S/c23-19-14-17(6-7-20(19)27-9-8-24-16-27)15-25-22(28)21(18-4-2-1-3-5-18)26-10-12-31(29,30)13-11-26/h1-9,14,16,21H,10-13,15H2,(H,25,28)
InChIKeyYMRXAPCHASRNKV-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.10
Rot. Bonds6

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide (PubChem CID 56513855) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
PubChem CID56513855
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide
SMILESO=C(NCc1ccc(-n2ccnc2)c(F)c1)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H23FN4O3S/c23-19-14-17(6-7-20(19)27-9-8-24-16-27)15-25-22(28)21(18-4-2-1-3-5-18)26-10-12-31(29,30)13-11-26/h1-9,14,16,21H,10-13,15H2,(H,25,28)
InChIKeyYMRXAPCHASRNKV-UHFFFAOYSA-N
XLogP2.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
cis-(1R,2S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95192041
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(1-imidazol-1-ylpropan-2-yl)-2-phenylacetamide
CID 56540457
N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56539953
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-phenylacetamide
CID 56505728
3-chloro-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1H-indole-2-carboxamide
CID 47799450
4-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
CID 154833040
1-cyclobutyl-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-phenylmethanamine
CID 86893244
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N,3-diphenylpropanamide
CID 86904564
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-phenylacetamide
CID 56573315
N-[3-[[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]methyl]phenyl]butanamide
CID 56505958
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide (CID 56513855) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide is O=C(NCc1ccc(-n2ccnc2)c(F)c1)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide?
The InChIKey is YMRXAPCHASRNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-19-14-17(6-7-20(19)27-9-8-24-16-27)15-25-22(28)21(18-4-2-1-3-5-18)26-10-12-31(29,30)13-11-26/h1-9,14,16,21H,10-13,15H2,(H,25,28).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide has a molecular weight of 442.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylacetamide is sourced from PubChem (CID 56513855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).