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

C23H31N5O3 — CID 44589718

IUPACN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccno2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIInChI=1S/C23H31N5O3/c1-27(18-7-4-3-5-8-18)16-17-9-10-20-19(15-17)25-23(28(20)13-6-14-30-2)26-22(29)21-11-12-24-31-21/h9-12,15,18H,3-8,13-14,16H2,1-2H3,(H,25,26,29)
InChIKeyBWFHAYMCXKIPLB-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.08
Rot. Bonds9

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

N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 44589718) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID44589718
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccno2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIInChI=1S/C23H31N5O3/c1-27(18-7-4-3-5-8-18)16-17-9-10-20-19(15-17)25-23(28(20)13-6-14-30-2)26-22(29)21-11-12-24-31-21/h9-12,15,18H,3-8,13-14,16H2,1-2H3,(H,25,26,29)
InChIKeyBWFHAYMCXKIPLB-UHFFFAOYSA-N
XLogP4.08
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 44589718) is N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is COCCCn1c(NC(=O)c2ccno2)nc2cc(CN(C)C3CCCCC3)ccc21.
What is the InChIKey of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is BWFHAYMCXKIPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-27(18-7-4-3-5-8-18)16-17-9-10-20-19(15-17)25-23(28(20)13-6-14-30-2)26-22(29)21-11-12-24-31-21/h9-12,15,18H,3-8,13-14,16H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 44589718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).