[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate

C24H29N5O4S — CID 55310082

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)n2nc(SCc3ccccc3C(=O)OC(C)C(=O)N3CC(C)OC(C)C3)nc2n1
InChIInChI=1S/C24H29N5O4S/c1-14-10-15(2)29-23(25-14)26-24(27-29)34-13-19-8-6-7-9-20(19)22(31)33-18(5)21(30)28-11-16(3)32-17(4)12-28/h6-10,16-18H,11-13H2,1-5H3
InChIKeyHWNSEDMWFWNPQG-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.21
Rot. Bonds6

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 55310082) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID55310082
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCc1cc(C)n2nc(SCc3ccccc3C(=O)OC(C)C(=O)N3CC(C)OC(C)C3)nc2n1
InChIInChI=1S/C24H29N5O4S/c1-14-10-15(2)29-23(25-14)26-24(27-29)34-13-19-8-6-7-9-20(19)22(31)33-18(5)21(30)28-11-16(3)32-17(4)12-28/h6-10,16-18H,11-13H2,1-5H3
InChIKeyHWNSEDMWFWNPQG-UHFFFAOYSA-N
XLogP3.21
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 55310082) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate is Cc1cc(C)n2nc(SCc3ccccc3C(=O)OC(C)C(=O)N3CC(C)OC(C)C3)nc2n1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is HWNSEDMWFWNPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14-10-15(2)29-23(25-14)26-24(27-29)34-13-19-8-6-7-9-20(19)22(31)33-18(5)21(30)28-11-16(3)32-17(4)12-28/h6-10,16-18H,11-13H2,1-5H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 483.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 55310082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).