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

C13H15N3O2S2 — CID 60656085

IUPACN-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-3-15(4-6-17)12(18)10-8-9-11(20-10)14-13-16(9)5-7-19-13/h5,7-8,17H,2-4,6H2,1H3
InChIKeyJKGKZRIQIMGLPH-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.45
Rot. Bonds5

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

N-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 60656085) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-propyl-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-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID60656085
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S2/c1-2-3-15(4-6-17)12(18)10-8-9-11(20-10)14-13-16(9)5-7-19-13/h5,7-8,17H,2-4,6H2,1H3
InChIKeyJKGKZRIQIMGLPH-UHFFFAOYSA-N
XLogP2.45
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-propyl-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-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 60656085) is N-(2-hydroxyethyl)-N-propyl-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-propyl-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-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CCCN(CCO)C(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is JKGKZRIQIMGLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-2-3-15(4-6-17)12(18)10-8-9-11(20-10)14-13-16(9)5-7-19-13/h5,7-8,17H,2-4,6H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-propyl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(2-hydroxyethyl)-N-propyl-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 309.42 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-propyl-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 60656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).