2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

C27H32N4O5 — CID 46051831

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C27H32N4O5/c1-33-23-5-3-2-4-21(23)8-9-28-27(32)22-19-36-26(29-22)18-31-12-10-30(11-13-31)17-20-6-7-24-25(16-20)35-15-14-34-24/h2-7,16,19H,8-15,17-18H2,1H3,(H,28,32)
InChIKeyOXPRRDGOSLRJNR-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.74
Rot. Bonds9

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051831) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID46051831
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1
InChIInChI=1S/C27H32N4O5/c1-33-23-5-3-2-4-21(23)8-9-28-27(32)22-19-36-26(29-22)18-31-12-10-30(11-13-31)17-20-6-7-24-25(16-20)35-15-14-34-24/h2-7,16,19H,8-15,17-18H2,1H3,(H,28,32)
InChIKeyOXPRRDGOSLRJNR-UHFFFAOYSA-N
XLogP2.74
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
CID 42856425
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986210
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215
N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051778
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 46051831) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is COc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)n1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OXPRRDGOSLRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-33-23-5-3-2-4-21(23)8-9-28-27(32)22-19-36-26(29-22)18-31-12-10-30(11-13-31)17-20-6-7-24-25(16-20)35-15-14-34-24/h2-7,16,19H,8-15,17-18H2,1H3,(H,28,32).
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).