1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

C23H32N4O5 — CID 42835014

IUPAC1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)C(C)C)c1
InChIInChI=1S/C23H32N4O5/c1-16(2)27(13-18-12-19(30-4)6-7-21(18)31-5)14-22-24-20(15-32-22)23(29)26-10-8-25(9-11-26)17(3)28/h6-7,12,15-16H,8-11,13-14H2,1-5H3
InChIKeyCETLZHFNWUZQBL-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.41
Rot. Bonds8

About 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42835014) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID42835014
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)C(C)C)c1
InChIInChI=1S/C23H32N4O5/c1-16(2)27(13-18-12-19(30-4)6-7-21(18)31-5)14-22-24-20(15-32-22)23(29)26-10-8-25(9-11-26)17(3)28/h6-7,12,15-16H,8-11,13-14H2,1-5H3
InChIKeyCETLZHFNWUZQBL-UHFFFAOYSA-N
XLogP2.41
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42834397
ethyl 1-[2-[[(2-methoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42829381
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627933
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
[2-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42856393
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-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
2-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42833797
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
[2-[[(2,4-difluorophenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832021

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42835014) is 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is COc1ccc(OC)c(CN(Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)C(C)C)c1.
What is the InChIKey of 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is CETLZHFNWUZQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-16(2)27(13-18-12-19(30-4)6-7-21(18)31-5)14-22-24-20(15-32-22)23(29)26-10-8-25(9-11-26)17(3)28/h6-7,12,15-16H,8-11,13-14H2,1-5H3.
What are the key properties of 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 444.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42835014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).