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

C18H23N3O2 — CID 119414024

IUPAC1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCNCC3)o2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-3-5-15(6-4-14)16-13-20-17(23-16)7-8-18(22)21-11-2-9-19-10-12-21/h3-6,13,19H,2,7-12H2,1H3
InChIKeyHNMAPIUVAHHJNW-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.40
Rot. Bonds4

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

1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 119414024) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
PubChem CID119414024
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
SMILESCc1ccc(-c2cnc(CCC(=O)N3CCCNCC3)o2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-3-5-15(6-4-14)16-13-20-17(23-16)7-8-18(22)21-11-2-9-19-10-12-21/h3-6,13,19H,2,7-12H2,1H3
InChIKeyHNMAPIUVAHHJNW-UHFFFAOYSA-N
XLogP2.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
2-[1-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]piperidin-4-yl]acetic acid
CID 119178646
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858
1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119415447
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 86867799
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38491702
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119483167
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
(2R)-4-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]morpholine-2-carboxylic acid
CID 124697278
3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24627726
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 120880696
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41331628

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (CID 119414024) is 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is Cc1ccc(-c2cnc(CCC(=O)N3CCCNCC3)o2)cc1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
The InChIKey is HNMAPIUVAHHJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-3-5-15(6-4-14)16-13-20-17(23-16)7-8-18(22)21-11-2-9-19-10-12-21/h3-6,13,19H,2,7-12H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?
1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 119414024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).