3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

C22H31N3O5S — CID 92666366

IUPAC3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C22H31N3O5S/c1-15-6-8-24(9-7-15)31(28,29)18-4-5-19-20(11-18)30-22(27)25(19)14-21(26)23-12-16(2)10-17(3)13-23/h4-5,11,15-17H,6-10,12-14H2,1-3H3/t16-,17+
InChIKeyYXPCYDPEESOMCZ-CALCHBBNSA-N
MW449.57 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 92666366) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID92666366
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C22H31N3O5S/c1-15-6-8-24(9-7-15)31(28,29)18-4-5-19-20(11-18)30-22(27)25(19)14-21(26)23-12-16(2)10-17(3)13-23/h4-5,11,15-17H,6-10,12-14H2,1-3H3/t16-,17+
InChIKeyYXPCYDPEESOMCZ-CALCHBBNSA-N
XLogP2.52
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879615
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 92667389
N-benzyl-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20879583
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-oxo-1,3-benzoxazol-3-yl]-N-propylacetamide
CID 92542313
N-(2,3-dimethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868479
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-(3-ethylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 20868490
3-[(2-chlorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 19259853
methyl 2-[6-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051867
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 92666366) is 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is YXPCYDPEESOMCZ-CALCHBBNSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-15-6-8-24(9-7-15)31(28,29)18-4-5-19-20(11-18)30-22(27)25(19)14-21(26)23-12-16(2)10-17(3)13-23/h4-5,11,15-17H,6-10,12-14H2,1-3H3/t16-,17+.
What are the key properties of 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 449.57 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 92666366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).