[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C25H29ClN4O2 — CID 42831310

IUPAC[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(c1ccccc1)N(Cc1cccc(Cl)c1)Cc1nc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C25H29ClN4O2/c1-19(21-8-4-3-5-9-21)30(16-20-7-6-10-22(26)15-20)17-24-27-23(18-32-24)25(31)29-13-11-28(2)12-14-29/h3-10,15,18-19H,11-14,16-17H2,1-2H3
InChIKeyQXTVSEKNNJFZPZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.48
Rot. Bonds7

About [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42831310) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42831310
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC Name[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(c1ccccc1)N(Cc1cccc(Cl)c1)Cc1nc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C25H29ClN4O2/c1-19(21-8-4-3-5-9-21)30(16-20-7-6-10-22(26)15-20)17-24-27-23(18-32-24)25(31)29-13-11-28(2)12-14-29/h3-10,15,18-19H,11-14,16-17H2,1-2H3
InChIKeyQXTVSEKNNJFZPZ-UHFFFAOYSA-N
XLogP4.48
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833706
[2-[[(2,5-dimethylphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 93157084
[2-[[(2,4-difluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 46001147
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46002516
N-[(2S)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157138
N-[(2R)-butan-2-yl]-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 98627870
N-benzyl-2-[[(3-fluorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157136
N-ethyl-2-[[(3-fluorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157141
N-cyclopropyl-2-[[(3-fluorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833733
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46000191
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800

Frequently Asked Questions

What is the IUPAC name of [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42831310) is [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CC(c1ccccc1)N(Cc1cccc(Cl)c1)Cc1nc(C(=O)N2CCN(C)CC2)co1.
What is the InChIKey of [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QXTVSEKNNJFZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-19(21-8-4-3-5-9-21)30(16-20-7-6-10-22(26)15-20)17-24-27-23(18-32-24)25(31)29-13-11-28(2)12-14-29/h3-10,15,18-19H,11-14,16-17H2,1-2H3.
What are the key properties of [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 452.99 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42831310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).