3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide

C22H24N4O4S — CID 146127070

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
SMILESCc1cc(Oc2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1
InChIInChI=1S/C22H24N4O4S/c1-16-13-21(25-24-16)30-20-7-5-19(6-8-20)23-22(27)18-4-2-3-17(14-18)15-26-9-11-31(28,29)12-10-26/h2-8,13-14H,9-12,15H2,1H3,(H,23,27)(H,24,25)
InChIKeyWYNSCOQYJWSDEC-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.99
Rot. Bonds6

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide (PubChem CID 146127070) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
PubChem CID146127070
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
SMILESCc1cc(Oc2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1
InChIInChI=1S/C22H24N4O4S/c1-16-13-21(25-24-16)30-20-7-5-19(6-8-20)23-22(27)18-4-2-3-17(14-18)15-26-9-11-31(28,29)12-10-26/h2-8,13-14H,9-12,15H2,1H3,(H,23,27)(H,24,25)
InChIKeyWYNSCOQYJWSDEC-UHFFFAOYSA-N
XLogP2.99
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
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3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121959
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
N-[4-[3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167856754
1-methyl-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]-6-oxopyridine-3-carboxamide
CID 71919533
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 154851797

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide (CID 146127070) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide is Cc1cc(Oc2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide?
The InChIKey is WYNSCOQYJWSDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-13-21(25-24-16)30-20-7-5-19(6-8-20)23-22(27)18-4-2-3-17(14-18)15-26-9-11-31(28,29)12-10-26/h2-8,13-14H,9-12,15H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide is sourced from PubChem (CID 146127070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).