N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide

C23H21N7O3 — CID 70905959

IUPACN-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCC#N)nc3ccccc32)cc1
InChIInChI=1S/C23H21N7O3/c1-2-20(32)26-16-10-8-15(9-11-16)19(31)14-30-18-7-4-3-6-17(18)27-23(30)21-22(29-33-28-21)25-13-5-12-24/h3-4,6-11H,2,5,13-14H2,1H3,(H,25,29)(H,26,32)
InChIKeyDLMCQTWIABVUFB-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.64
Rot. Bonds9

About N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide

N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide (PubChem CID 70905959) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide
PubChem CID70905959
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC NameN-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCC#N)nc3ccccc32)cc1
InChIInChI=1S/C23H21N7O3/c1-2-20(32)26-16-10-8-15(9-11-16)19(31)14-30-18-7-4-3-6-17(18)27-23(30)21-22(29-33-28-21)25-13-5-12-24/h3-4,6-11H,2,5,13-14H2,1H3,(H,25,29)(H,26,32)
InChIKeyDLMCQTWIABVUFB-UHFFFAOYSA-N
XLogP3.64
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide (CID 70905959) is N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCC#N)nc3ccccc32)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide?
The InChIKey is DLMCQTWIABVUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-2-20(32)26-16-10-8-15(9-11-16)19(31)14-30-18-7-4-3-6-17(18)27-23(30)21-22(29-33-28-21)25-13-5-12-24/h3-4,6-11H,2,5,13-14H2,1H3,(H,25,29)(H,26,32).
What are the key properties of N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide?
N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide has a molecular weight of 443.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]propanamide is sourced from PubChem (CID 70905959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).