4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C27H30ClFN4O3 — CID 93222275

IUPAC4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCN1CCN(c2onc(-c3ccc(F)cc3)c2CN(C[C@@H]2CCCO2)C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClFN4O3/c1-31-12-14-32(15-13-31)27-24(25(30-36-27)19-6-10-22(29)11-7-19)18-33(17-23-3-2-16-35-23)26(34)20-4-8-21(28)9-5-20/h4-11,23H,2-3,12-18H2,1H3/t23-/m0/s1
InChIKeyVAPIZURCOYPYSF-QHCPKHFHSA-N
MW513.01 g/mol
LogP4.71
Rot. Bonds7

About 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93222275) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93222275
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC Name4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCN1CCN(c2onc(-c3ccc(F)cc3)c2CN(C[C@@H]2CCCO2)C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H30ClFN4O3/c1-31-12-14-32(15-13-31)27-24(25(30-36-27)19-6-10-22(29)11-7-19)18-33(17-23-3-2-16-35-23)26(34)20-4-8-21(28)9-5-20/h4-11,23H,2-3,12-18H2,1H3/t23-/m0/s1
InChIKeyVAPIZURCOYPYSF-QHCPKHFHSA-N
XLogP4.71
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207843
4-chloro-N-(oxolan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46023678
N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93207790
4-fluoro-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93223098
4-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46027748
4-chloro-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46023492
N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46027677
N-benzyl-2-fluoro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]benzamide
CID 46027692
4-methyl-N-[[3-(3-methylphenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46028612
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93206867
N-(cyclopropylmethyl)-N-[[3-(4-fluorophenyl)-5-morpholin-4-yl-1,2-oxazol-4-yl]methyl]benzamide
CID 46023597
N-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 42818830

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93222275) is 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CN1CCN(c2onc(-c3ccc(F)cc3)c2CN(C[C@@H]2CCCO2)C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VAPIZURCOYPYSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-31-12-14-32(15-13-31)27-24(25(30-36-27)19-6-10-22(29)11-7-19)18-33(17-23-3-2-16-35-23)26(34)20-4-8-21(28)9-5-20/h4-11,23H,2-3,12-18H2,1H3/t23-/m0/s1.
What are the key properties of 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 513.01 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93222275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).