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

C22H25N3O4S — CID 146129139

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)c2)CN1
InChIInChI=1S/C22H25N3O4S/c26-21-13-19(14-23-21)17-4-2-6-20(12-17)24-22(27)18-5-1-3-16(11-18)15-25-7-9-30(28,29)10-8-25/h1-6,11-12,19H,7-10,13-15H2,(H,23,26)(H,24,27)
InChIKeyHVELQHTXRBCZSX-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.77
Rot. Bonds5

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

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide (PubChem CID 146129139) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
PubChem CID146129139
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
SMILESO=C1CC(c2cccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)c2)CN1
InChIInChI=1S/C22H25N3O4S/c26-21-13-19(14-23-21)17-4-2-6-20(12-17)24-22(27)18-5-1-3-16(11-18)15-25-7-9-30(28,29)10-8-25/h1-6,11-12,19H,7-10,13-15H2,(H,23,26)(H,24,27)
InChIKeyHVELQHTXRBCZSX-UHFFFAOYSA-N
XLogP1.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
CID 119452950
N-(3-amino-4-methoxyphenyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119420036
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 146148767
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 154837853
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121959
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536828
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
CID 146127070
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide (CID 146129139) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide is O=C1CC(c2cccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)c2)CN1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide?
The InChIKey is HVELQHTXRBCZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21-13-19(14-23-21)17-4-2-6-20(12-17)24-22(27)18-5-1-3-16(11-18)15-25-7-9-30(28,29)10-8-25/h1-6,11-12,19H,7-10,13-15H2,(H,23,26)(H,24,27).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide has a molecular weight of 427.53 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide is sourced from PubChem (CID 146129139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).