3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one

C25H26ClN3O3 — CID 37211580

IUPAC3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H26ClN3O3/c26-21-4-2-1-3-20(21)23-16-27-24(32-23)7-8-25(30)29-12-10-28(11-13-29)17-18-5-6-22-19(15-18)9-14-31-22/h1-6,15-16H,7-14,17H2
InChIKeyVAKVHGIRSVZTRU-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.21
Rot. Bonds6

About 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 37211580) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID37211580
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C25H26ClN3O3/c26-21-4-2-1-3-20(21)23-16-27-24(32-23)7-8-25(30)29-12-10-28(11-13-29)17-18-5-6-22-19(15-18)9-14-31-22/h1-6,15-16H,7-14,17H2
InChIKeyVAKVHGIRSVZTRU-UHFFFAOYSA-N
XLogP4.21
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]methyl]benzamide
CID 112826624
2-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46613288
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 16596687
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 30889557
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 17395197
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 95782150
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119543119
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835841
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 86803286
5-(1,3-benzothiazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]pentan-1-one
CID 17455873
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 39718387

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one (CID 37211580) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is VAKVHGIRSVZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-21-4-2-1-3-20(21)23-16-27-24(32-23)7-8-25(30)29-12-10-28(11-13-29)17-18-5-6-22-19(15-18)9-14-31-22/h1-6,15-16H,7-14,17H2.
What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one?
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 451.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 37211580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).