3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide

C16H23N3O3S — CID 119452950

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H23N3O3S/c20-16(18-15-4-5-17-11-15)14-3-1-2-13(10-14)12-19-6-8-23(21,22)9-7-19/h1-3,10,15,17H,4-9,11-12H2,(H,18,20)
InChIKeyCFMYGIHJLWWBCK-UHFFFAOYSA-N
MW337.44 g/mol
LogP0.01
Rot. Bonds4

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide (PubChem CID 119452950) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
PubChem CID119452950
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H23N3O3S/c20-16(18-15-4-5-17-11-15)14-3-1-2-13(10-14)12-19-6-8-23(21,22)9-7-19/h1-3,10,15,17H,4-9,11-12H2,(H,18,20)
InChIKeyCFMYGIHJLWWBCK-UHFFFAOYSA-N
XLogP0.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.01
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-(2-pyrrolidin-3-ylethyl)benzamide
CID 119536828
N-[2-(aminomethyl)cyclohexyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119611591
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 120601515
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451087
3-N-[(3R)-pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 79688346
3-N-[(3S)-pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 79689469
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 97279626
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
N-(4-aminocyclohexyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119477158
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
CID 146129139
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide (CID 119452950) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide is O=C(NC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide?
The InChIKey is CFMYGIHJLWWBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-16(18-15-4-5-17-11-15)14-3-1-2-13(10-14)12-19-6-8-23(21,22)9-7-19/h1-3,10,15,17H,4-9,11-12H2,(H,18,20).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide has a molecular weight of 337.44 g/mol, XLogP of 0.01, 4 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-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119452950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).