5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide

C22H33N7O2S — CID 15155395

IUPAC5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(N2CCOCC2)nn1C(=S)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H33N7O2S/c23-20-25-21(28-11-14-30-15-12-28)26-29(20)22(32)24-8-5-13-31-19-7-4-6-18(16-19)17-27-9-2-1-3-10-27/h4,6-7,16H,1-3,5,8-15,17H2,(H,24,32)(H2,23,25,26)
InChIKeyVGNVEDRFMJPIPA-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.87
Rot. Bonds8

About 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide

5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide (PubChem CID 15155395) has the molecular formula C22H33N7O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide
PubChem CID15155395
Molecular FormulaC22H33N7O2S
Molecular Weight459.62 g/mol
Exact Mass459.24
IUPAC Name5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide
SMILESNc1nc(N2CCOCC2)nn1C(=S)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C22H33N7O2S/c23-20-25-21(28-11-14-30-15-12-28)26-29(20)22(32)24-8-5-13-31-19-7-4-6-18(16-19)17-27-9-2-1-3-10-27/h4,6-7,16H,1-3,5,8-15,17H2,(H,24,32)(H2,23,25,26)
InChIKeyVGNVEDRFMJPIPA-UHFFFAOYSA-N
XLogP1.87
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-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 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide (CID 15155395) is 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide is Nc1nc(N2CCOCC2)nn1C(=S)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide?
The InChIKey is VGNVEDRFMJPIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2S/c23-20-25-21(28-11-14-30-15-12-28)26-29(20)22(32)24-8-5-13-31-19-7-4-6-18(16-19)17-27-9-2-1-3-10-27/h4,6-7,16H,1-3,5,8-15,17H2,(H,24,32)(H2,23,25,26).
What are the key properties of 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide?
5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide has a molecular weight of 459.62 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-morpholin-4-yl-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 15155395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).