3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide

C18H27N3O3S — CID 119536828

IUPAC3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESO=C(NCCC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H27N3O3S/c22-18(20-7-5-15-4-6-19-13-15)17-3-1-2-16(12-17)14-21-8-10-25(23,24)11-9-21/h1-3,12,15,19H,4-11,13-14H2,(H,20,22)
InChIKeyVHHBRPIZYFOGPS-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.65
Rot. Bonds6

About 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide

3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide (PubChem CID 119536828) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
PubChem CID119536828
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide
SMILESO=C(NCCC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C18H27N3O3S/c22-18(20-7-5-15-4-6-19-13-15)17-3-1-2-16(12-17)14-21-8-10-25(23,24)11-9-21/h1-3,12,15,19H,4-11,13-14H2,(H,20,22)
InChIKeyVHHBRPIZYFOGPS-UHFFFAOYSA-N
XLogP0.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.65
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-pyrrolidin-3-ylbenzamide
CID 119452950
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537198
3-fluoro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628909
3-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536491
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-piperidin-3-ylethyl)benzamide
CID 119558574
3-(carbamoylamino)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534577
N-(2-piperidin-3-ylethyl)-3-(sulfamoylmethyl)benzamide;hydrochloride
CID 119555848
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]benzamide
CID 154837853
3-chloro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628186
1-N-methyl-3-N-(2-piperidin-3-ylethyl)benzene-1,3-dicarboxamide
CID 119559534

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide (CID 119536828) is 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide is O=C(NCCC1CCNC1)c1cccc(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide?
The InChIKey is VHHBRPIZYFOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c22-18(20-7-5-15-4-6-19-13-15)17-3-1-2-16(12-17)14-21-8-10-25(23,24)11-9-21/h1-3,12,15,19H,4-11,13-14H2,(H,20,22).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide?
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(2-pyrrolidin-3-ylethyl)benzamide has a molecular weight of 365.50 g/mol, XLogP of 0.65, 6 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-(2-pyrrolidin-3-ylethyl)benzamide is sourced from PubChem (CID 119536828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).