N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide

C25H28N6O3 — CID 11505572

IUPACN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1
InChIInChI=1S/C25H28N6O3/c1-33-19-5-7-23-20(17-19)24(29-34-23)31-14-12-30(13-15-31)11-3-2-8-28-25(32)18-4-6-21-22(16-18)27-10-9-26-21/h4-7,9-10,16-17H,2-3,8,11-15H2,1H3,(H,28,32)
InChIKeyXACDTORTLZTQDA-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.11
Rot. Bonds8

About N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide

N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide (PubChem CID 11505572) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide
PubChem CID11505572
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide
SMILESCOc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1
InChIInChI=1S/C25H28N6O3/c1-33-19-5-7-23-20(17-19)24(29-34-23)31-14-12-30(13-15-31)11-3-2-8-28-25(32)18-4-6-21-22(16-18)27-10-9-26-21/h4-7,9-10,16-17H,2-3,8,11-15H2,1H3,(H,28,32)
InChIKeyXACDTORTLZTQDA-UHFFFAOYSA-N
XLogP3.11
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(4-(4-(5-methoxybenzo[d]isoxazol-3-yl)piperazin-1-yl)butyl)-3-(pyrimidin-2-yl)benzamide
CID 11496793
3-(1H-imidazol-1-yl)-N-(4-(4-(5-methoxybenzo[d]isoxazol-3-yl)piperazin-1-yl)butyl)benzamide
CID 11518499
N-(4-(4-(5-methoxybenzo[d]isoxazol-3-yl)piperazin-1-yl)butyl)benzo[c][1,2,5]oxadiazole-5-carboxamide
CID 11554891
4-imidazol-1-yl-N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]benzamide
CID 11569099
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-6-methoxy-4-(quinolin-8-ylamino)quinoline-3-carboxamide
CID 70681173
(4-Cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-[(3-methyl-1,2-benzoxazol-5-yl)oxy]-3-pyridinyl]methanone
CID 71626488
2-(1,2-Benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 53259465
1-(1,2-Benzoxazol-3-ylmethyl)-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
CID 67251920
2-[(3-amino-1,2-benzoxazol-5-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192858
3-(3-methoxyphenyl)-2-piperidin-1-yl-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide
CID 118463542
3-(3-methoxyphenyl)-2-piperidin-1-yl-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide
CID 118463592
4-amino-7-fluoro-N-methyl-N-[(4R)-7-(3-methyl-1,2-oxazol-5-yl)-3,4-dihydro-2H-chromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
CID 172137105

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide?
The IUPAC name of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide (CID 11505572) is N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide.
What is the SMILES notation for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide?
The canonical SMILES for N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide is COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc5nccnc5c4)CC3)c2c1.
What is the InChIKey of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide?
The InChIKey is XACDTORTLZTQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-33-19-5-7-23-20(17-19)24(29-34-23)31-14-12-30(13-15-31)11-3-2-8-28-25(32)18-4-6-21-22(16-18)27-10-9-26-21/h4-7,9-10,16-17H,2-3,8,11-15H2,1H3,(H,28,32).
What are the key properties of N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide?
N-[4-[4-(5-methoxy-1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]quinoxaline-6-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]quinoxaline-6-carboxamide is sourced from PubChem (CID 11505572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).