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

C23H27ClN6O4 — CID 11554890

IUPACN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1.Cl
InChIInChI=1S/C23H26N6O4.ClH/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);1H
InChIKeyUJMACXLIJFQTMO-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.13
Rot. Bonds8

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

N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride (PubChem CID 11554890) has the molecular formula C23H27ClN6O4 and a molecular weight of 486.96 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;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride
PubChem CID11554890
Molecular FormulaC23H27ClN6O4
Molecular Weight486.96 g/mol
Exact Mass486.18
IUPAC NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1.Cl
InChIInChI=1S/C23H26N6O4.ClH/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);1H
InChIKeyUJMACXLIJFQTMO-UHFFFAOYSA-N
XLogP3.13
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
The IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride (CID 11554890) is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride is COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nonc5c4)CC3)c2c1.Cl.
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;hydrochloride?
The InChIKey is UJMACXLIJFQTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.ClH/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);1H.
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;hydrochloride?
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide;hydrochloride has a molecular weight of 486.96 g/mol, XLogP of 3.13, 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;hydrochloride is sourced from PubChem (CID 11554890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).