[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C23H34N4O4 — CID 42834397

IUPAC[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCC(C)N(Cc1nc(C(=O)N2CCN(C)CC2)co1)Cc1cc(OC)ccc1OC
InChIInChI=1S/C23H34N4O4/c1-6-17(2)27(14-18-13-19(29-4)7-8-21(18)30-5)15-22-24-20(16-31-22)23(28)26-11-9-25(3)10-12-26/h7-8,13,16-17H,6,9-12,14-15H2,1-5H3
InChIKeyUCAGSPOWCCMVKN-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.88
Rot. Bonds9

About [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42834397) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42834397
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCC(C)N(Cc1nc(C(=O)N2CCN(C)CC2)co1)Cc1cc(OC)ccc1OC
InChIInChI=1S/C23H34N4O4/c1-6-17(2)27(14-18-13-19(29-4)7-8-21(18)30-5)15-22-24-20(16-31-22)23(28)26-11-9-25(3)10-12-26/h7-8,13,16-17H,6,9-12,14-15H2,1-5H3
InChIKeyUCAGSPOWCCMVKN-UHFFFAOYSA-N
XLogP2.88
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42835014
N-[(2R)-butan-2-yl]-2-[[[(2R)-butan-2-yl]-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627933
2-[[[(2S)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-ethyl-N-methyl-1,3-oxazole-4-carboxamide
CID 93157933
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
2-[[[(2R)-butan-2-yl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 93157924
ethyl 1-[2-[[(2-methoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42829381
[2-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42856393
2-[[butan-2-yl-[(2-methoxyphenyl)methyl]amino]methyl]-N-ethyl-1,3-oxazole-4-carboxamide
CID 42835126
2-[[(2,5-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42833797
[2-[[(2,5-dimethylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832010
N-butan-2-yl-2-[[(2,4-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 46001082
[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831310

Frequently Asked Questions

What is the IUPAC name of [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42834397) is [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CCC(C)N(Cc1nc(C(=O)N2CCN(C)CC2)co1)Cc1cc(OC)ccc1OC.
What is the InChIKey of [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UCAGSPOWCCMVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-6-17(2)27(14-18-13-19(29-4)7-8-21(18)30-5)15-22-24-20(16-31-22)23(28)26-11-9-25(3)10-12-26/h7-8,13,16-17H,6,9-12,14-15H2,1-5H3.
What are the key properties of [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 430.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42834397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).