1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

C24H34N4O4 — CID 93155193

IUPAC1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)CC)cc1
InChIInChI=1S/C24H34N4O4/c1-5-18(3)28(15-20-7-9-21(10-8-20)31-6-2)16-23-25-22(17-32-23)24(30)27-13-11-26(12-14-27)19(4)29/h7-10,17-18H,5-6,11-16H2,1-4H3/t18-/m1/s1
InChIKeyJMZFBYRJVGXJNU-GOSISDBHSA-N
MW442.56 g/mol
LogP3.18
Rot. Bonds9

About 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 93155193) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID93155193
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCOc1ccc(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)CC)cc1
InChIInChI=1S/C24H34N4O4/c1-5-18(3)28(15-20-7-9-21(10-8-20)31-6-2)16-23-25-22(17-32-23)24(30)27-13-11-26(12-14-27)19(4)29/h7-10,17-18H,5-6,11-16H2,1-4H3/t18-/m1/s1
InChIKeyJMZFBYRJVGXJNU-GOSISDBHSA-N
XLogP3.18
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834539
1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42831355
[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42834397
N-[(2S)-butan-2-yl]-2-[[(4-ethoxyphenyl)methyl-[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129423450
1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42835014
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42830809
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712750
2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42834337
2-[(4-ethoxyphenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 95469386
1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833146
2-[[benzyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42833530

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (CID 93155193) is 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is CCOc1ccc(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)[C@H](C)CC)cc1.
What is the InChIKey of 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is JMZFBYRJVGXJNU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-18(3)28(15-20-7-9-21(10-8-20)31-6-2)16-23-25-22(17-32-23)24(30)27-13-11-26(12-14-27)19(4)29/h7-10,17-18H,5-6,11-16H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 442.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 93155193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).