N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide

C22H28N6O3 — CID 86879784

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)NCCCn2cnc3ccccc32)CC1
InChIInChI=1S/C22H28N6O3/c1-16-18(17(2)31-25-16)14-21(29)26-10-12-27(13-11-26)22(30)23-8-5-9-28-15-24-19-6-3-4-7-20(19)28/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,23,30)
InChIKeyNGBSTPLCHOSLEH-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.13
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide (PubChem CID 86879784) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide
PubChem CID86879784
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide
SMILESCc1noc(C)c1CC(=O)N1CCN(C(=O)NCCCn2cnc3ccccc32)CC1
InChIInChI=1S/C22H28N6O3/c1-16-18(17(2)31-25-16)14-21(29)26-10-12-27(13-11-26)22(30)23-8-5-9-28-15-24-19-6-3-4-7-20(19)28/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,23,30)
InChIKeyNGBSTPLCHOSLEH-UHFFFAOYSA-N
XLogP2.13
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzimidazol-1-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propan-1-amine
CID 28781418
3-[3-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 86877519
N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55457370
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 71709857
ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55457895
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[2-methyl-2-(3-methylphenyl)propyl]piperazine-1-carboxamide
CID 86879979
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboxamide
CID 86904681
1-amino-N-[3-(benzimidazol-1-yl)propyl]cyclopentane-1-carboxamide
CID 61250242
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide (CID 86879784) is N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide is Cc1noc(C)c1CC(=O)N1CCN(C(=O)NCCCn2cnc3ccccc32)CC1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide?
The InChIKey is NGBSTPLCHOSLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-16-18(17(2)31-25-16)14-21(29)26-10-12-27(13-11-26)22(30)23-8-5-9-28-15-24-19-6-3-4-7-20(19)28/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,23,30).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 86879784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).