4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one

C18H30N6O4S — CID 167825584

IUPAC4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one
SMILESCOCCc1nsc(N2CCNC(=O)CCN(C(=O)C3CN(C)CCO3)CC2)n1
InChIInChI=1S/C18H30N6O4S/c1-22-10-12-28-14(13-22)17(26)23-6-3-16(25)19-5-7-24(9-8-23)18-20-15(21-29-18)4-11-27-2/h14H,3-13H2,1-2H3,(H,19,25)
InChIKeyBEQQTFJJKCHZQH-UHFFFAOYSA-N
MW426.54 g/mol
LogP-0.79
Rot. Bonds5

About 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one

4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one (PubChem CID 167825584) has the molecular formula C18H30N6O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one
PubChem CID167825584
Molecular FormulaC18H30N6O4S
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Name4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one
SMILESCOCCc1nsc(N2CCNC(=O)CCN(C(=O)C3CN(C)CCO3)CC2)n1
InChIInChI=1S/C18H30N6O4S/c1-22-10-12-28-14(13-22)17(26)23-6-3-16(25)19-5-7-24(9-8-23)18-20-15(21-29-18)4-11-27-2/h14H,3-13H2,1-2H3,(H,19,25)
InChIKeyBEQQTFJJKCHZQH-UHFFFAOYSA-N
XLogP-0.79
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one?
The IUPAC name of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one (CID 167825584) is 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one.
What is the SMILES notation for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one?
The canonical SMILES for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one is COCCc1nsc(N2CCNC(=O)CCN(C(=O)C3CN(C)CCO3)CC2)n1.
What is the InChIKey of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one?
The InChIKey is BEQQTFJJKCHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4S/c1-22-10-12-28-14(13-22)17(26)23-6-3-16(25)19-5-7-24(9-8-23)18-20-15(21-29-18)4-11-27-2/h14H,3-13H2,1-2H3,(H,19,25).
What are the key properties of 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one?
4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one has a molecular weight of 426.54 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-(4-methylmorpholine-2-carbonyl)-1,4,7-triazecan-8-one is sourced from PubChem (CID 167825584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).