3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

C25H29N3O3 — CID 86867799

IUPAC3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(-c2cnc(CCC(=O)N3CCCN(c4ccc(C)cc4)CC3)o2)cc1
InChIInChI=1S/C25H29N3O3/c1-19-4-8-21(9-5-19)27-14-3-15-28(17-16-27)25(29)13-12-24-26-18-23(31-24)20-6-10-22(30-2)11-7-20/h4-11,18H,3,12-17H2,1-2H3
InChIKeyJPLXEOBXKDCOCG-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.33
Rot. Bonds6

About 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 86867799) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID86867799
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(-c2cnc(CCC(=O)N3CCCN(c4ccc(C)cc4)CC3)o2)cc1
InChIInChI=1S/C25H29N3O3/c1-19-4-8-21(9-5-19)27-14-3-15-28(17-16-27)25(29)13-12-24-26-18-23(31-24)20-6-10-22(30-2)11-7-20/h4-11,18H,3,12-17H2,1-2H3
InChIKeyJPLXEOBXKDCOCG-UHFFFAOYSA-N
XLogP4.33
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 37279378
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55906898
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119414024
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 55498471
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55955669
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 112813449
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one (CID 86867799) is 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one is COc1ccc(-c2cnc(CCC(=O)N3CCCN(c4ccc(C)cc4)CC3)o2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JPLXEOBXKDCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-19-4-8-21(9-5-19)27-14-3-15-28(17-16-27)25(29)13-12-24-26-18-23(31-24)20-6-10-22(30-2)11-7-20/h4-11,18H,3,12-17H2,1-2H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one?
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 419.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 86867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).