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

C22H27N5O3 — CID 44589176

IUPACN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-29-19-7-5-18(6-8-19)27-14-12-26(13-15-27)11-3-2-10-23-22(28)17-4-9-20-21(16-17)25-30-24-20/h4-9,16H,2-3,10-15H2,1H3,(H,23,28)
InChIKeyDDFNIAVTIHLFOR-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds8

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

N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589176) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589176
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-29-19-7-5-18(6-8-19)27-14-12-26(13-15-27)11-3-2-10-23-22(28)17-4-9-20-21(16-17)25-30-24-20/h4-9,16H,2-3,10-15H2,1H3,(H,23,28)
InChIKeyDDFNIAVTIHLFOR-UHFFFAOYSA-N
XLogP2.56
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589176) is N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is DDFNIAVTIHLFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-29-19-7-5-18(6-8-19)27-14-12-26(13-15-27)11-3-2-10-23-22(28)17-4-9-20-21(16-17)25-30-24-20/h4-9,16H,2-3,10-15H2,1H3,(H,23,28).
What are the key properties of N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).