N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide

C21H25N7O2 — CID 50847223

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccncn2)no1
InChIInChI=1S/C21H25N7O2/c29-20(21-25-19(26-30-21)18-7-9-22-16-24-18)23-8-4-10-27-11-13-28(14-12-27)15-17-5-2-1-3-6-17/h1-3,5-7,9,16H,4,8,10-15H2,(H,23,29)
InChIKeyCNIJOGPZFGOLKS-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.46
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50847223) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID50847223
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccncn2)no1
InChIInChI=1S/C21H25N7O2/c29-20(21-25-19(26-30-21)18-7-9-22-16-24-18)23-8-4-10-27-11-13-28(14-12-27)15-17-5-2-1-3-6-17/h1-3,5-7,9,16H,4,8,10-15H2,(H,23,29)
InChIKeyCNIJOGPZFGOLKS-UHFFFAOYSA-N
XLogP1.46
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide (CID 50847223) is N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1nc(-c2ccncn2)no1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CNIJOGPZFGOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c29-20(21-25-19(26-30-21)18-7-9-22-16-24-18)23-8-4-10-27-11-13-28(14-12-27)15-17-5-2-1-3-6-17/h1-3,5-7,9,16H,4,8,10-15H2,(H,23,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 407.48 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50847223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).