N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

C26H30N6O4 — CID 11691676

IUPACN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1
InChIInChI=1S/C26H30N6O4/c1-18-28-24(29-35-18)19-6-5-7-20(16-19)26(33)27-10-3-4-11-31-12-14-32(15-13-31)25-22-17-21(34-2)8-9-23(22)36-30-25/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,27,33)
InChIKeyZPVPYUKSPMCCQN-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.53
Rot. Bonds9

About N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 11691676) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID11691676
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1
InChIInChI=1S/C26H30N6O4/c1-18-28-24(29-35-18)19-6-5-7-20(16-19)26(33)27-10-3-4-11-31-12-14-32(15-13-31)25-22-17-21(34-2)8-9-23(22)36-30-25/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,27,33)
InChIKeyZPVPYUKSPMCCQN-UHFFFAOYSA-N
XLogP3.53
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide (CID 11691676) is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is COc1ccc2onc(N3CCN(CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1.
What is the InChIKey of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is ZPVPYUKSPMCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-18-28-24(29-35-18)19-6-5-7-20(16-19)26(33)27-10-3-4-11-31-12-14-32(15-13-31)25-22-17-21(34-2)8-9-23(22)36-30-25/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,27,33).
What are the key properties of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide?
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 490.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 11691676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).