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

C21H30N4O5S — CID 20879615

IUPAC6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C21H30N4O5S/c1-15-10-16(2)13-24(12-15)31(28,29)17-4-5-18-19(11-17)30-21(27)25(18)14-20(26)23-8-6-22(3)7-9-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3
InChIKeyPNLSILFVMSUWQW-UHFFFAOYSA-N
MW450.56 g/mol
LogP1.04
Rot. Bonds4

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

6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 20879615) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID20879615
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C21H30N4O5S/c1-15-10-16(2)13-24(12-15)31(28,29)17-4-5-18-19(11-17)30-21(27)25(18)14-20(26)23-8-6-22(3)7-9-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3
InChIKeyPNLSILFVMSUWQW-UHFFFAOYSA-N
XLogP1.04
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 92666366
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
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-oxo-1,3-benzoxazol-3-yl]-N-propylacetamide
CID 92542313
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
methyl 2-[6-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051867
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
N-benzyl-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20879583
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
6-(2,3-dihydroindol-1-ylsulfonyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879637
3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 53298160
6-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-oxopropyl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92886971

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 20879615) is 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is PNLSILFVMSUWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-15-10-16(2)13-24(12-15)31(28,29)17-4-5-18-19(11-17)30-21(27)25(18)14-20(26)23-8-6-22(3)7-9-23/h4-5,11,15-16H,6-10,12-14H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 450.56 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 20879615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).