N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C25H31N7O2 — CID 44589793

IUPACN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1
InChIInChI=1S/C25H31N7O2/c1-30(20-6-3-2-4-7-20)17-19-8-9-22-21(16-19)28-25(29-24(33)23-10-11-27-34-23)32(22)14-5-13-31-15-12-26-18-31/h8-12,15-16,18,20H,2-7,13-14,17H2,1H3,(H,28,29,33)
InChIKeyKIRKAEODFOWBCH-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.33
Rot. Bonds9

About N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 44589793) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID44589793
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCN(Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1
InChIInChI=1S/C25H31N7O2/c1-30(20-6-3-2-4-7-20)17-19-8-9-22-21(16-19)28-25(29-24(33)23-10-11-27-34-23)32(22)14-5-13-31-15-12-26-18-31/h8-12,15-16,18,20H,2-7,13-14,17H2,1H3,(H,28,29,33)
InChIKeyKIRKAEODFOWBCH-UHFFFAOYSA-N
XLogP4.33
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 44589793) is N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CN(Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1.
What is the InChIKey of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is KIRKAEODFOWBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-30(20-6-3-2-4-7-20)17-19-8-9-22-21(16-19)28-25(29-24(33)23-10-11-27-34-23)32(22)14-5-13-31-15-12-26-18-31/h8-12,15-16,18,20H,2-7,13-14,17H2,1H3,(H,28,29,33).
What are the key properties of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 44589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).