1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

C25H36N8O4S — CID 143831557

IUPAC1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1cccnc1)OCCN1CCOCC1)Nc1ccncc1
InChIInChI=1S/C25H36N8O4S/c26-22-30-25(31-24-7-11-27-12-8-24)29-10-3-1-2-4-19-38(34,35)33(21-23-6-5-9-28-20-23)37-18-15-32-13-16-36-17-14-32/h5-9,11-12,20H,1-4,10,13-19,21H2,(H2,27,29,30,31)
InChIKeyBHLWFSOYIPWXPQ-UHFFFAOYSA-N
MW544.68 g/mol
LogP1.97
Rot. Bonds15

About 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine

1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (PubChem CID 143831557) has the molecular formula C25H36N8O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
PubChem CID143831557
Molecular FormulaC25H36N8O4S
Molecular Weight544.68 g/mol
Exact Mass544.26
IUPAC Name1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1cccnc1)OCCN1CCOCC1)Nc1ccncc1
InChIInChI=1S/C25H36N8O4S/c26-22-30-25(31-24-7-11-27-12-8-24)29-10-3-1-2-4-19-38(34,35)33(21-23-6-5-9-28-20-23)37-18-15-32-13-16-36-17-14-32/h5-9,11-12,20H,1-4,10,13-19,21H2,(H2,27,29,30,31)
InChIKeyBHLWFSOYIPWXPQ-UHFFFAOYSA-N
XLogP1.97
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine (CID 143831557) is 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCS(=O)(=O)N(Cc1cccnc1)OCCN1CCOCC1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
The InChIKey is BHLWFSOYIPWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O4S/c26-22-30-25(31-24-7-11-27-12-8-24)29-10-3-1-2-4-19-38(34,35)33(21-23-6-5-9-28-20-23)37-18-15-32-13-16-36-17-14-32/h5-9,11-12,20H,1-4,10,13-19,21H2,(H2,27,29,30,31).
What are the key properties of 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine has a molecular weight of 544.68 g/mol, XLogP of 1.97, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[6-[2-morpholin-4-ylethoxy(pyridin-3-ylmethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 143831557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).