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

C23H26N6O4 — CID 11554891

IUPACN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1
InChIInChI=1S/C23H26N6O4/c1-31-17-5-7-21-18(15-17)22(27-32-21)29-12-10-28(11-13-29)9-3-2-8-24-23(30)16-4-6-19-20(14-16)26-33-25-19/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,30)
InChIKeyCWNXARPODKGZCQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.70
Rot. Bonds8

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

N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 11554891) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID11554891
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1
InChIInChI=1S/C23H26N6O4/c1-31-17-5-7-21-18(15-17)22(27-32-21)29-12-10-28(11-13-29)9-3-2-8-24-23(30)16-4-6-19-20(14-16)26-33-25-19/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,30)
InChIKeyCWNXARPODKGZCQ-UHFFFAOYSA-N
XLogP2.70
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.70
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]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 11554891) is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1.
What is the InChIKey of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is CWNXARPODKGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-31-17-5-7-21-18(15-17)22(27-32-21)29-12-10-28(11-13-29)9-3-2-8-24-23(30)16-4-6-19-20(14-16)26-33-25-19/h4-7,14-15H,2-3,8-13H2,1H3,(H,24,30).
What are the key properties of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 2.70, 8 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]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 11554891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).