3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide

C24H31FN8O4S — CID 167304798

IUPAC3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
SMILESCNS(=O)(=O)c1cccc(F)c1CNC(=O)c1cccc(NCc2nnc(C3CCNCN3)n2CCO)c1
InChIInChI=1S/C24H31FN8O4S/c1-26-38(36,37)21-7-3-6-19(25)18(21)13-29-24(35)16-4-2-5-17(12-16)28-14-22-31-32-23(33(22)10-11-34)20-8-9-27-15-30-20/h2-7,12,20,26-28,30,34H,8-11,13-15H2,1H3,(H,29,35)
InChIKeyUCMRXRBVILCEPI-UHFFFAOYSA-N
MW546.63 g/mol
LogP0.44
Rot. Bonds11

About 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide

3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide (PubChem CID 167304798) has the molecular formula C24H31FN8O4S and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
PubChem CID167304798
Molecular FormulaC24H31FN8O4S
Molecular Weight546.63 g/mol
Exact Mass546.22
IUPAC Name3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide
SMILESCNS(=O)(=O)c1cccc(F)c1CNC(=O)c1cccc(NCc2nnc(C3CCNCN3)n2CCO)c1
InChIInChI=1S/C24H31FN8O4S/c1-26-38(36,37)21-7-3-6-19(25)18(21)13-29-24(35)16-4-2-5-17(12-16)28-14-22-31-32-23(33(22)10-11-34)20-8-9-27-15-30-20/h2-7,12,20,26-28,30,34H,8-11,13-15H2,1H3,(H,29,35)
InChIKeyUCMRXRBVILCEPI-UHFFFAOYSA-N
XLogP0.44
TPSA162.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide with MolForge

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Related Compounds

N-[(5-cyano-2-methylphenyl)methyl]-3-[[4-(2-hydroxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365556
3-[[5-(1,3-diazinan-4-yl)-4-[2-(5-hydroxy-3-methyl-1-bicyclo[5.1.1]nonanyl)ethyl]-1,2,4-triazol-3-yl]methylamino]-N-[(3-ethyl-4-pyridinyl)methyl]benzamide
CID 162365738
N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11155477
2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazol-3-yl]methylamino]-N-(2,3-dihydro-1-benzofuran-7-ylmethyl)pyridine-4-carboxamide
CID 167304953
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
CID 167304586
N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874876
N-ethyl-3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66269230
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
CID 167305000
N-[(5-cyano-2-fluorophenyl)methyl]-3-[[5-(3-fluoro-4-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365577
N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579018
N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874862
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3-[[4-(3-hydroxypropyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 162365893

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide (CID 167304798) is 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide is CNS(=O)(=O)c1cccc(F)c1CNC(=O)c1cccc(NCc2nnc(C3CCNCN3)n2CCO)c1.
What is the InChIKey of 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide?
The InChIKey is UCMRXRBVILCEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8O4S/c1-26-38(36,37)21-7-3-6-19(25)18(21)13-29-24(35)16-4-2-5-17(12-16)28-14-22-31-32-23(33(22)10-11-34)20-8-9-27-15-30-20/h2-7,12,20,26-28,30,34H,8-11,13-15H2,1H3,(H,29,35).
What are the key properties of 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide?
3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide has a molecular weight of 546.63 g/mol, XLogP of 0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]-N-[[2-fluoro-6-(methylsulfamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 167304798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).