2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C21H26N4O2S — CID 22575283

IUPAC2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C21H26N4O2S/c26-19(22-10-6-13-23-11-3-4-12-23)15-25-18-8-2-1-7-17(18)24-14-5-9-21(24)28-16-20(25)27/h1-2,5,7-9,14H,3-4,6,10-13,15-16H2,(H,22,26)
InChIKeyAPUWHSXDCPUASK-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.52
Rot. Bonds6

About 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 22575283) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID22575283
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C21H26N4O2S/c26-19(22-10-6-13-23-11-3-4-12-23)15-25-18-8-2-1-7-17(18)24-14-5-9-21(24)28-16-20(25)27/h1-2,5,7-9,14H,3-4,6,10-13,15-16H2,(H,22,26)
InChIKeyAPUWHSXDCPUASK-UHFFFAOYSA-N
XLogP2.52
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide 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 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 22575283) is 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)CSc2cccn2-c2ccccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is APUWHSXDCPUASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c26-19(22-10-6-13-23-11-3-4-12-23)15-25-18-8-2-1-7-17(18)24-14-5-9-21(24)28-16-20(25)27/h1-2,5,7-9,14H,3-4,6,10-13,15-16H2,(H,22,26).
What are the key properties of 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 398.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 22575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).