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

C13H15N3O2S2 — CID 66106883

IUPACN-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCC(CCO)CNC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S2/c1-8(2-4-17)7-14-11(18)10-6-9-12(20-10)15-13-16(9)3-5-19-13/h3,5-6,8,17H,2,4,7H2,1H3,(H,14,18)
InChIKeyBUFWAOKKBYVTKD-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.36
Rot. Bonds5

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

N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 66106883) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID66106883
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC NameN-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESCC(CCO)CNC(=O)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C13H15N3O2S2/c1-8(2-4-17)7-14-11(18)10-6-9-12(20-10)15-13-16(9)3-5-19-13/h3,5-6,8,17H,2,4,7H2,1H3,(H,14,18)
InChIKeyBUFWAOKKBYVTKD-UHFFFAOYSA-N
XLogP2.36
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-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 N-(4-hydroxy-2-methylbutyl)-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-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 66106883) is N-(4-hydroxy-2-methylbutyl)-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-(4-hydroxy-2-methylbutyl)-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-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is CC(CCO)CNC(=O)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is BUFWAOKKBYVTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8(2-4-17)7-14-11(18)10-6-9-12(20-10)15-13-16(9)3-5-19-13/h3,5-6,8,17H,2,4,7H2,1H3,(H,14,18).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-(4-hydroxy-2-methylbutyl)-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 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-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 66106883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).