2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

C12H13N5OS — CID 106399656

IUPAC2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NCc1ncon1)CCC2
InChIInChI=1S/C12H13N5OS/c13-11(19)8-4-7-2-1-3-9(7)16-12(8)14-5-10-15-6-18-17-10/h4,6H,1-3,5H2,(H2,13,19)(H,14,16)
InChIKeyAWCRFTHUWRTMCR-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.20
Rot. Bonds4

About 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide

2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 106399656) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID106399656
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
SMILESNC(=S)c1cc2c(nc1NCc1ncon1)CCC2
InChIInChI=1S/C12H13N5OS/c13-11(19)8-4-7-2-1-3-9(7)16-12(8)14-5-10-15-6-18-17-10/h4,6H,1-3,5H2,(H2,13,19)(H,14,16)
InChIKeyAWCRFTHUWRTMCR-UHFFFAOYSA-N
XLogP1.20
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 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-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide (CID 106399656) is 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is NC(=S)c1cc2c(nc1NCc1ncon1)CCC2.
What is the InChIKey of 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is AWCRFTHUWRTMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c13-11(19)8-4-7-2-1-3-9(7)16-12(8)14-5-10-15-6-18-17-10/h4,6H,1-3,5H2,(H2,13,19)(H,14,16).
What are the key properties of 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide?
2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 275.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-3-ylmethylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 106399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).