4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

C15H16N6OS — CID 45493754

IUPAC4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCC(C)n1ncc2c(C(=O)Nc3nncs3)c3c(nc21)CCC3
InChIInChI=1S/C15H16N6OS/c1-8(2)21-13-10(6-17-21)12(9-4-3-5-11(9)18-13)14(22)19-15-20-16-7-23-15/h6-8H,3-5H2,1-2H3,(H,19,20,22)
InChIKeyYRSSEAYJOQUYBT-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.60
Rot. Bonds3

About 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (PubChem CID 45493754) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
PubChem CID45493754
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCC(C)n1ncc2c(C(=O)Nc3nncs3)c3c(nc21)CCC3
InChIInChI=1S/C15H16N6OS/c1-8(2)21-13-10(6-17-21)12(9-4-3-5-11(9)18-13)14(22)19-15-20-16-7-23-15/h6-8H,3-5H2,1-2H3,(H,19,20,22)
InChIKeyYRSSEAYJOQUYBT-UHFFFAOYSA-N
XLogP2.60
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The IUPAC name of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (CID 45493754) is 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.
What is the SMILES notation for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The canonical SMILES for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is CC(C)n1ncc2c(C(=O)Nc3nncs3)c3c(nc21)CCC3.
What is the InChIKey of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The InChIKey is YRSSEAYJOQUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-8(2)21-13-10(6-17-21)12(9-4-3-5-11(9)18-13)14(22)19-15-20-16-7-23-15/h6-8H,3-5H2,1-2H3,(H,19,20,22).
What are the key properties of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is sourced from PubChem (CID 45493754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).