2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone

C20H26N4O4S — CID 56540355

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone
SMILESCc1noc(C2CCCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)C2)n1
InChIInChI=1S/C20H26N4O4S/c1-15-21-19(28-22-15)17-8-5-9-24(14-17)20(25)18(16-6-3-2-4-7-16)23-10-12-29(26,27)13-11-23/h2-4,6-7,17-18H,5,8-14H2,1H3
InChIKeyBZUAZOQQMLZUFO-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.56
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone

2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone (PubChem CID 56540355) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone
PubChem CID56540355
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone
SMILESCc1noc(C2CCCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)C2)n1
InChIInChI=1S/C20H26N4O4S/c1-15-21-19(28-22-15)17-8-5-9-24(14-17)20(25)18(16-6-3-2-4-7-16)23-10-12-29(26,27)13-11-23/h2-4,6-7,17-18H,5,8-14H2,1H3
InChIKeyBZUAZOQQMLZUFO-UHFFFAOYSA-N
XLogP1.56
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 51120866
(2R)-N-cyclopropyl-2-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylacetamide
CID 98857991
(2R)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylacetamide
CID 94571895
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
N-[[dimethyl(phenyl)silyl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 119038571
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylprop-2-ynyl)piperidine-1-carboxamide
CID 94800955
(2R)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 124859531
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
CID 71939627
(2S)-2-amino-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 119112349
(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 94178848
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 51120867

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone (CID 56540355) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone is Cc1noc(C2CCCN(C(=O)C(c3ccccc3)N3CCS(=O)(=O)CC3)C2)n1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is BZUAZOQQMLZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-21-19(28-22-15)17-8-5-9-24(14-17)20(25)18(16-6-3-2-4-7-16)23-10-12-29(26,27)13-11-23/h2-4,6-7,17-18H,5,8-14H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 418.52 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 56540355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).