(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C18H22N2O5S2 — CID 4885543

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cs1
InChIInChI=1S/C18H22N2O5S2/c1-12-8-20(9-13(2)25-12)27(22,23)17-6-4-5-15(7-17)18(21)24-10-16-11-26-14(3)19-16/h4-7,11-13H,8-10H2,1-3H3
InChIKeyCVBOJDJHDAWJOJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.61
Rot. Bonds5

About (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 4885543) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID4885543
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCc1nc(COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cs1
InChIInChI=1S/C18H22N2O5S2/c1-12-8-20(9-13(2)25-12)27(22,23)17-6-4-5-15(7-17)18(21)24-10-16-11-26-14(3)19-16/h4-7,11-13H,8-10H2,1-3H3
InChIKeyCVBOJDJHDAWJOJ-UHFFFAOYSA-N
XLogP2.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
ethyl 2-[2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43019007
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23848686

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 4885543) is (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is Cc1nc(COC(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is CVBOJDJHDAWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-12-8-20(9-13(2)25-12)27(22,23)17-6-4-5-15(7-17)18(21)24-10-16-11-26-14(3)19-16/h4-7,11-13H,8-10H2,1-3H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 4885543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).