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

C22H27N5O3 — CID 11618408

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C22H27N5O3/c1-29-21-7-3-2-6-20(21)27-14-12-26(13-15-27)11-5-4-10-23-22(28)17-8-9-18-19(16-17)25-30-24-18/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,28)
InChIKeyXRZGFBAAWMVHMU-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds8

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

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 11618408) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID11618408
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIInChI=1S/C22H27N5O3/c1-29-21-7-3-2-6-20(21)27-14-12-26(13-15-27)11-5-4-10-23-22(28)17-8-9-18-19(16-17)25-30-24-18/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,28)
InChIKeyXRZGFBAAWMVHMU-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 11618408) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is XRZGFBAAWMVHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-29-21-7-3-2-6-20(21)27-14-12-26(13-15-27)11-5-4-10-23-22(28)17-8-9-18-19(16-17)25-30-24-18/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,28).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-(2-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-(2-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 11618408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).