N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C13H15N3O3S2 — CID 115902196

IUPACN-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O3S2/c1-19-6-3-15(2-5-17)12(18)10-8-9-11(21-10)14-13-16(9)4-7-20-13/h4,7-8,17H,2-3,5-6H2,1H3
InChIKeyZVTUJFHFXJYAGN-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.69
Rot. Bonds6

About N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 115902196) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID115902196
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCOCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O3S2/c1-19-6-3-15(2-5-17)12(18)10-8-9-11(21-10)14-13-16(9)4-7-20-13/h4,7-8,17H,2-3,5-6H2,1H3
InChIKeyZVTUJFHFXJYAGN-UHFFFAOYSA-N
XLogP1.69
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 115902196) is N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is COCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is ZVTUJFHFXJYAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-19-6-3-15(2-5-17)12(18)10-8-9-11(21-10)14-13-16(9)4-7-20-13/h4,7-8,17H,2-3,5-6H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 115902196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).