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

C22H29N5O3 — CID 44589794

IUPACN-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccno2)nc2cc(CNC3CCCCC3)ccc21
InChIInChI=1S/C22H29N5O3/c1-29-13-5-12-27-19-9-8-16(15-23-17-6-3-2-4-7-17)14-18(19)25-22(27)26-21(28)20-10-11-24-30-20/h8-11,14,17,23H,2-7,12-13,15H2,1H3,(H,25,26,28)
InChIKeyFGCMFJMDWDESJP-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.74
Rot. Bonds9

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

N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 44589794) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID44589794
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCOCCCn1c(NC(=O)c2ccno2)nc2cc(CNC3CCCCC3)ccc21
InChIInChI=1S/C22H29N5O3/c1-29-13-5-12-27-19-9-8-16(15-23-17-6-3-2-4-7-17)14-18(19)25-22(27)26-21(28)20-10-11-24-30-20/h8-11,14,17,23H,2-7,12-13,15H2,1H3,(H,25,26,28)
InChIKeyFGCMFJMDWDESJP-UHFFFAOYSA-N
XLogP3.74
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
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-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 44589794) is N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is COCCCn1c(NC(=O)c2ccno2)nc2cc(CNC3CCCCC3)ccc21.
What is the InChIKey of N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is FGCMFJMDWDESJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-29-13-5-12-27-19-9-8-16(15-23-17-6-3-2-4-7-17)14-18(19)25-22(27)26-21(28)20-10-11-24-30-20/h8-11,14,17,23H,2-7,12-13,15H2,1H3,(H,25,26,28).
What are the key properties of N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(cyclohexylamino)methyl]-1-(3-methoxypropyl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 44589794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).