N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C23H28N4O6 — CID 42855829

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC#CCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc4c(c3)OCCO4)co2)CC1
InChIInChI=1S/C23H28N4O6/c1-2-9-30-15-18(28)13-26-5-7-27(8-6-26)14-22-25-19(16-33-22)23(29)24-17-3-4-20-21(12-17)32-11-10-31-20/h1,3-4,12,16,18,28H,5-11,13-15H2,(H,24,29)
InChIKeyHSYQCZDAJZODLE-UHFFFAOYSA-N
MW456.50 g/mol
LogP0.83
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42855829) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42855829
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC#CCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc4c(c3)OCCO4)co2)CC1
InChIInChI=1S/C23H28N4O6/c1-2-9-30-15-18(28)13-26-5-7-27(8-6-26)14-22-25-19(16-33-22)23(29)24-17-3-4-20-21(12-17)32-11-10-31-20/h1,3-4,12,16,18,28H,5-11,13-15H2,(H,24,29)
InChIKeyHSYQCZDAJZODLE-UHFFFAOYSA-N
XLogP0.83
TPSA109.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2R)-2-hydroxy-3-prop-2-ynoxypropyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986286
N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051266
N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508
N-(4-chlorophenyl)-2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051363
N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986434
2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 92986309
N-(3-chloro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986532
N-(3-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986194
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
2-[[4-[3-(diethylamino)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(3-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051210
2-[[4-[3-[di(propan-2-yl)amino]-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42855795

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 42855829) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is C#CCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc4c(c3)OCCO4)co2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HSYQCZDAJZODLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-2-9-30-15-18(28)13-26-5-7-27(8-6-26)14-22-25-19(16-33-22)23(29)24-17-3-4-20-21(12-17)32-11-10-31-20/h1,3-4,12,16,18,28H,5-11,13-15H2,(H,24,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42855829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).