N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide

C22H26FN7OS — CID 123726844

IUPACN-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide
SMILESCOC(c1ccc(F)cc1)c1cccn2nc(NC3CCN(C(=S)N=C(C)N)CC3)nc12
InChIInChI=1S/C22H26FN7OS/c1-14(24)25-22(32)29-12-9-17(10-13-29)26-21-27-20-18(4-3-11-30(20)28-21)19(31-2)15-5-7-16(23)8-6-15/h3-8,11,17,19H,9-10,12-13H2,1-2H3,(H,26,28)(H2,24,25,32)
InChIKeyJCPFWNXFSZIGJB-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.14
Rot. Bonds5

About N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide

N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide (PubChem CID 123726844) has the molecular formula C22H26FN7OS and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide
PubChem CID123726844
Molecular FormulaC22H26FN7OS
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC NameN-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide
SMILESCOC(c1ccc(F)cc1)c1cccn2nc(NC3CCN(C(=S)N=C(C)N)CC3)nc12
InChIInChI=1S/C22H26FN7OS/c1-14(24)25-22(32)29-12-9-17(10-13-29)26-21-27-20-18(4-3-11-30(20)28-21)19(31-2)15-5-7-16(23)8-6-15/h3-8,11,17,19H,9-10,12-13H2,1-2H3,(H,26,28)(H2,24,25,32)
InChIKeyJCPFWNXFSZIGJB-UHFFFAOYSA-N
XLogP3.14
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-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 N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide?
The IUPAC name of N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide (CID 123726844) is N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide is COC(c1ccc(F)cc1)c1cccn2nc(NC3CCN(C(=S)N=C(C)N)CC3)nc12.
What is the InChIKey of N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide?
The InChIKey is JCPFWNXFSZIGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7OS/c1-14(24)25-22(32)29-12-9-17(10-13-29)26-21-27-20-18(4-3-11-30(20)28-21)19(31-2)15-5-7-16(23)8-6-15/h3-8,11,17,19H,9-10,12-13H2,1-2H3,(H,26,28)(H2,24,25,32).
What are the key properties of N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide?
N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide has a molecular weight of 455.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-4-[[8-[(4-fluorophenyl)-methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbothioamide is sourced from PubChem (CID 123726844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).