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

C22H27N5O3 — CID 44589131

IUPACN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C22H27N5O3/c1-29-19-6-4-5-18(16-19)27-13-11-26(12-14-27)10-3-2-9-23-22(28)17-7-8-20-21(15-17)25-30-24-20/h4-8,15-16H,2-3,9-14H2,1H3,(H,23,28)
InChIKeyNUEKBJSFUOTLCO-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds8

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

N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589131) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589131
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C22H27N5O3/c1-29-19-6-4-5-18(16-19)27-13-11-26(12-14-27)10-3-2-9-23-22(28)17-7-8-20-21(15-17)25-30-24-20/h4-8,15-16H,2-3,9-14H2,1H3,(H,23,28)
InChIKeyNUEKBJSFUOTLCO-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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Related Compounds

N-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]naphthalene-2-carboxamide
CID 11270403
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride
CID 11554890
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-methoxybenzamide
CID 10000302
3-methoxy-N-[5-(4-methylpiperazin-1-yl)pentyl]benzamide
CID 110441580
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 174673242
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 39990286
2-(3-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38448767
2-ethoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 86968073

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589131) is N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is NUEKBJSFUOTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-29-19-6-4-5-18(16-19)27-13-11-26(12-14-27)10-3-2-9-23-22(28)17-7-8-20-21(15-17)25-30-24-20/h4-8,15-16H,2-3,9-14H2,1H3,(H,23,28).
What are the key properties of N-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).