2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C22H29N3O5S — CID 124974219

IUPAC2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN3CCCCS3(=O)=O)C2)o1
InChIInChI=1S/C22H29N3O5S/c1-29-20-9-3-2-7-17(20)13-19-14-23-22(30-19)18-8-6-10-24(15-18)21(26)16-25-11-4-5-12-31(25,27)28/h2-3,7,9,14,18H,4-6,8,10-13,15-16H2,1H3/t18-/m1/s1
InChIKeyKPHTVSOQVVXZHL-GOSISDBHSA-N
MW447.56 g/mol
LogP2.41
Rot. Bonds6

About 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 124974219) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID124974219
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN3CCCCS3(=O)=O)C2)o1
InChIInChI=1S/C22H29N3O5S/c1-29-20-9-3-2-7-17(20)13-19-14-23-22(30-19)18-8-6-10-24(15-18)21(26)16-25-11-4-5-12-31(25,27)28/h2-3,7,9,14,18H,4-6,8,10-13,15-16H2,1H3/t18-/m1/s1
InChIKeyKPHTVSOQVVXZHL-GOSISDBHSA-N
XLogP2.41
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiazinan-2-yl)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 124974220
1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(1,1-dioxothiazinan-2-yl)ethanone
CID 125009831
1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 124946373
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 124995446
2-(3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125020938
2-(2,6-dimethoxyphenoxy)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129454065
1-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110119817
1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 124963887
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125007993
2-[(4-fluorophenyl)methyl-methylamino]-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129453957
[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 124945906
[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 110120003

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 124974219) is 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN3CCCCS3(=O)=O)C2)o1.
What is the InChIKey of 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is KPHTVSOQVVXZHL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-20-9-3-2-7-17(20)13-19-14-23-22(30-19)18-8-6-10-24(15-18)21(26)16-25-11-4-5-12-31(25,27)28/h2-3,7,9,14,18H,4-6,8,10-13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 447.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiazinan-2-yl)-1-[(3R)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124974219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).