2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

C24H34N4O5 — CID 42831991

IUPAC2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCCN2CCOCC2)co1
InChIInChI=1S/C24H34N4O5/c1-17(2)18(3)28(13-19-4-5-21-22(12-19)33-16-32-21)14-23-26-20(15-31-23)24(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15,17-18H,6-11,13-14,16H2,1-3H3,(H,25,29)
InChIKeyQDLPBZKLDNPOTE-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.51
Rot. Bonds10

About 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42831991) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID42831991
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCCN2CCOCC2)co1
InChIInChI=1S/C24H34N4O5/c1-17(2)18(3)28(13-19-4-5-21-22(12-19)33-16-32-21)14-23-26-20(15-31-23)24(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15,17-18H,6-11,13-14,16H2,1-3H3,(H,25,29)
InChIKeyQDLPBZKLDNPOTE-UHFFFAOYSA-N
XLogP2.51
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-(2-morpholin-4-ylethyl)-2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833709
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834398
2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93157032
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
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46002526
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46000278
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 117082905
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109366542
2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5212591

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (CID 42831991) is 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is CC(C)C(C)N(Cc1ccc2c(c1)OCO2)Cc1nc(C(=O)NCCN2CCOCC2)co1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is QDLPBZKLDNPOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-17(2)18(3)28(13-19-4-5-21-22(12-19)33-16-32-21)14-23-26-20(15-31-23)24(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15,17-18H,6-11,13-14,16H2,1-3H3,(H,25,29).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42831991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).