N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide

C21H25N5O3 — CID 44589129

IUPACN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C21H25N5O3/c1-28-20-6-3-2-5-19(20)26-13-11-25(12-14-26)10-4-9-22-21(27)16-7-8-17-18(15-16)24-29-23-17/h2-3,5-8,15H,4,9-14H2,1H3,(H,22,27)
InChIKeyXKKQDWMQMVRHDS-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.17
Rot. Bonds7

About N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589129) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589129
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C21H25N5O3/c1-28-20-6-3-2-5-19(20)26-13-11-25(12-14-26)10-4-9-22-21(27)16-7-8-17-18(15-16)24-29-23-17/h2-3,5-8,15H,4,9-14H2,1H3,(H,22,27)
InChIKeyXKKQDWMQMVRHDS-UHFFFAOYSA-N
XLogP2.17
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.17
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-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589129) is N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2ccc3nonc3c2)CC1.
What is the InChIKey of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XKKQDWMQMVRHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-20-6-3-2-5-19(20)26-13-11-25(12-14-26)10-4-9-22-21(27)16-7-8-17-18(15-16)24-29-23-17/h2-3,5-8,15H,4,9-14H2,1H3,(H,22,27).
What are the key properties of N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).