3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide

C24H29N3O5S — CID 55621152

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)c2)C1
InChIInChI=1S/C24H29N3O5S/c1-15-9-16(2)13-27(12-15)33(30,31)20-6-4-5-19(10-20)24(29)25-17(3)18-7-8-22-21(11-18)26-23(28)14-32-22/h4-8,10-11,15-17H,9,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyATFJWBNCTJGCML-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.18
Rot. Bonds5

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide (PubChem CID 55621152) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
PubChem CID55621152
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)c2)C1
InChIInChI=1S/C24H29N3O5S/c1-15-9-16(2)13-27(12-15)33(30,31)20-6-4-5-19(10-20)24(29)25-17(3)18-7-8-22-21(11-18)26-23(28)14-32-22/h4-8,10-11,15-17H,9,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyATFJWBNCTJGCML-UHFFFAOYSA-N
XLogP3.18
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide with MolForge

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Related Compounds

3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 40896968
N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16548256
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55621154
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 166350421
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17449790
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169
methyl (3S)-3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 26048394
(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
CID 95251768

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide (CID 55621152) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C)c3ccc4c(c3)NC(=O)CO4)c2)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
The InChIKey is ATFJWBNCTJGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15-9-16(2)13-27(12-15)33(30,31)20-6-4-5-19(10-20)24(29)25-17(3)18-7-8-22-21(11-18)26-23(28)14-32-22/h4-8,10-11,15-17H,9,12-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide?
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide is sourced from PubChem (CID 55621152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).