11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H25N5OS2 — CID 2002375

IUPAC11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCCN2CCOCC2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C17H25N5OS2/c1-21-5-3-12-13(11-21)25-16-14(12)15(19-17(20-16)24-2)18-4-6-22-7-9-23-10-8-22/h3-11H2,1-2H3,(H,18,19,20)
InChIKeyCSRXPWVENAQZEJ-UHFFFAOYSA-N
MW379.56 g/mol
LogP2.15
Rot. Bonds5

About 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2002375) has the molecular formula C17H25N5OS2 and a molecular weight of 379.56 g/mol. Its IUPAC name is 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2002375
Molecular FormulaC17H25N5OS2
Molecular Weight379.56 g/mol
Exact Mass379.15
IUPAC Name11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCSc1nc(NCCN2CCOCC2)c2c3c(sc2n1)CN(C)CC3
InChIInChI=1S/C17H25N5OS2/c1-21-5-3-12-13(11-21)25-16-14(12)15(19-17(20-16)24-2)18-4-6-22-7-9-23-10-8-22/h3-11H2,1-2H3,(H,18,19,20)
InChIKeyCSRXPWVENAQZEJ-UHFFFAOYSA-N
XLogP2.15
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2002375) is 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CSc1nc(NCCN2CCOCC2)c2c3c(sc2n1)CN(C)CC3.
What is the InChIKey of 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is CSRXPWVENAQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS2/c1-21-5-3-12-13(11-21)25-16-14(12)15(19-17(20-16)24-2)18-4-6-22-7-9-23-10-8-22/h3-11H2,1-2H3,(H,18,19,20).
What are the key properties of 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 379.56 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2002375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).