6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide

C18H25N3OS — CID 91578417

IUPAC6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide
SMILESNC(=O)C12CNCc3ccccc3NCCCCCC=CC1S2
InChIInChI=1S/C18H25N3OS/c19-17(22)18-13-20-12-14-8-5-6-9-15(14)21-11-7-3-1-2-4-10-16(18)23-18/h4-6,8-10,16,20-21H,1-3,7,11-13H2,(H2,19,22)
InChIKeyUQXUSJKSIMEOGN-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.66
Rot. Bonds1

About 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide

6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide (PubChem CID 91578417) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide
PubChem CID91578417
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide
SMILESNC(=O)C12CNCc3ccccc3NCCCCCC=CC1S2
InChIInChI=1S/C18H25N3OS/c19-17(22)18-13-20-12-14-8-5-6-9-15(14)21-11-7-3-1-2-4-10-16(18)23-18/h4-6,8-10,16,20-21H,1-3,7,11-13H2,(H2,19,22)
InChIKeyUQXUSJKSIMEOGN-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-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 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide?
The IUPAC name of 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide (CID 91578417) is 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide.
What is the SMILES notation for 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide?
The canonical SMILES for 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide is NC(=O)C12CNCc3ccccc3NCCCCCC=CC1S2.
What is the InChIKey of 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide?
The InChIKey is UQXUSJKSIMEOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c19-17(22)18-13-20-12-14-8-5-6-9-15(14)21-11-7-3-1-2-4-10-16(18)23-18/h4-6,8-10,16,20-21H,1-3,7,11-13H2,(H2,19,22).
What are the key properties of 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide?
6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide has a molecular weight of 331.49 g/mol, XLogP of 2.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-5-carboxamide is sourced from PubChem (CID 91578417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).