2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C18H25N5OS2 — CID 664513

IUPAC2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1
InChIInChI=1S/C18H25N5OS2/c1-11-3-7-23(8-4-11)14(24)10-25-18-20-16(19)15-12-5-6-22(2)9-13(12)26-17(15)21-18/h11H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyNNIQTMXXUDKITB-UHFFFAOYSA-N
MW391.57 g/mol
LogP2.61
Rot. Bonds3

About 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 664513) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID664513
Molecular FormulaC18H25N5OS2
Molecular Weight391.57 g/mol
Exact Mass391.15
IUPAC Name2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1
InChIInChI=1S/C18H25N5OS2/c1-11-3-7-23(8-4-11)14(24)10-25-18-20-16(19)15-12-5-6-22(2)9-13(12)26-17(15)21-18/h11H,3-10H2,1-2H3,(H2,19,20,21)
InChIKeyNNIQTMXXUDKITB-UHFFFAOYSA-N
XLogP2.61
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 664513) is 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nc(N)c3c4c(sc3n2)CN(C)CC4)CC1.
What is the InChIKey of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is NNIQTMXXUDKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-11-3-7-23(8-4-11)14(24)10-25-18-20-16(19)15-12-5-6-22(2)9-13(12)26-17(15)21-18/h11H,3-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 391.57 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 664513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).