1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate

C39H44N8O5S — CID 160788794

IUPAC1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(c1ccc(-c2ccc(C(=O)NC)cc2)cn1)n1ccnc1.c1c[nH]cn1
InChIInChI=1S/C19H20N4O.C17H20N2O4S.C3H4N2/c1-3-18(23-11-10-21-13-23)17-9-8-16(12-22-17)14-4-6-15(7-5-14)19(24)20-2;1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-2-5-3-4-1/h4-13,18H,3H2,1-2H3,(H,20,24);5-11,16H,4H2,1-3H3,(H,18,20);1-3H,(H,4,5)
InChIKeySBOKLXUOTUOCPS-UHFFFAOYSA-N
MW736.90 g/mol
LogP6.25
Rot. Bonds11

About 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate

1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate (PubChem CID 160788794) has the molecular formula C39H44N8O5S and a molecular weight of 736.90 g/mol. Its IUPAC name is 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate.

Molecular Properties

Compound Name1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
PubChem CID160788794
Molecular FormulaC39H44N8O5S
Molecular Weight736.90 g/mol
Exact Mass736.32
IUPAC Name1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
SMILESCCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(c1ccc(-c2ccc(C(=O)NC)cc2)cn1)n1ccnc1.c1c[nH]cn1
InChIInChI=1S/C19H20N4O.C17H20N2O4S.C3H4N2/c1-3-18(23-11-10-21-13-23)17-9-8-16(12-22-17)14-4-6-15(7-5-14)19(24)20-2;1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-2-5-3-4-1/h4-13,18H,3H2,1-2H3,(H,20,24);5-11,16H,4H2,1-3H3,(H,18,20);1-3H,(H,4,5)
InChIKeySBOKLXUOTUOCPS-UHFFFAOYSA-N
XLogP6.25
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-(1-hydroxypropyl)-3-pyridinyl]-N-methylbenzamide;methanesulfonyl chloride;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate
CID 160889464
ethyl 4-[6-[(1S)-1-imidazol-1-ylpropyl]-3-pyridinyl]benzoate
CID 163677076
1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate
CID 130373997
2-(1-imidazol-1-ylpropyl)-5-[4-(methoxymethoxymethyl)phenyl]pyridine
CID 71547905
2-(1-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyridine
CID 71548383
5-(4-fluorophenyl)-2-(1-imidazol-1-ylethyl)pyridine
CID 71547906
ethane;6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 142231779
5-(1-imidazol-1-ylpropyl)-2-(6-methoxy-3-pyridinyl)-1,3-thiazole
CID 71548378
anilino methanesulfonate;1H-imidazole
CID 175330405
4-[4-(1-imidazol-1-ylpropyl)phenyl]-2-methylphenol
CID 42642929
4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[(2S)-2-imidazol-1-ylpropyl]benzamide
CID 125436426
4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[(2R)-2-imidazol-1-ylpropyl]benzamide
CID 125436427

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The IUPAC name of 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate (CID 160788794) is 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate.
What is the SMILES notation for 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The canonical SMILES for 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate is CCC(OS(C)(=O)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.CCC(c1ccc(-c2ccc(C(=O)NC)cc2)cn1)n1ccnc1.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
The InChIKey is SBOKLXUOTUOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O.C17H20N2O4S.C3H4N2/c1-3-18(23-11-10-21-13-23)17-9-8-16(12-22-17)14-4-6-15(7-5-14)19(24)20-2;1-4-16(23-24(3,21)22)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2;1-2-5-3-4-1/h4-13,18H,3H2,1-2H3,(H,20,24);5-11,16H,4H2,1-3H3,(H,18,20);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate?
1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate has a molecular weight of 736.90 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;4-[6-(1-imidazol-1-ylpropyl)-3-pyridinyl]-N-methylbenzamide;1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfonate is sourced from PubChem (CID 160788794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).