N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide

C22H31FN4O3 — CID 93222250

IUPACN-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide
SMILESCC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)COC
InChIInChI=1S/C22H31FN4O3/c1-5-16(2)27(20(28)15-29-4)14-19-21(17-6-8-18(23)9-7-17)24-30-22(19)26-12-10-25(3)11-13-26/h6-9,16H,5,10-15H2,1-4H3/t16-/m0/s1
InChIKeyJFRLRLMWUIKCKQ-INIZCTEOSA-N
MW418.51 g/mol
LogP3.01
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide

N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide (PubChem CID 93222250) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide
PubChem CID93222250
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC NameN-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide
SMILESCC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)COC
InChIInChI=1S/C22H31FN4O3/c1-5-16(2)27(20(28)15-29-4)14-19-21(17-6-8-18(23)9-7-17)24-30-22(19)26-12-10-25(3)11-13-26/h6-9,16H,5,10-15H2,1-4H3/t16-/m0/s1
InChIKeyJFRLRLMWUIKCKQ-INIZCTEOSA-N
XLogP3.01
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]cyclopropanecarboxamide
CID 93222239
N-butan-2-yl-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]cyclopentanecarboxamide
CID 46027710
N-butan-2-yl-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 24719325
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methylpropanamide
CID 93207761
N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-2-methoxy-N-(2-methylpropyl)acetamide
CID 42682690
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207768
N-[(2R)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 93207767
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-3-methoxybenzamide
CID 93207780
3-ethyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 24719798
4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46027748
N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46027677
N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 24719345

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide (CID 93222250) is N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide is CC[C@H](C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)COC.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is JFRLRLMWUIKCKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-5-16(2)27(20(28)15-29-4)14-19-21(17-6-8-18(23)9-7-17)24-30-22(19)26-12-10-25(3)11-13-26/h6-9,16H,5,10-15H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide?
N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 418.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 93222250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).