4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one

C27H41N3O2 — CID 159814123

IUPAC4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
SMILESCCCN(CCC)CCCC(=O)C1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1
InChIInChI=1S/C27H41N3O2/c1-5-15-29(16-6-2)17-9-12-26(31)23-13-18-30(19-14-23)20-25-22(4)32-27(28-25)24-11-8-7-10-21(24)3/h7-8,10-11,23H,5-6,9,12-20H2,1-4H3
InChIKeyNLJWWQYZVOUWOF-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.64
Rot. Bonds12

About 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one

4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one (PubChem CID 159814123) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
PubChem CID159814123
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
SMILESCCCN(CCC)CCCC(=O)C1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1
InChIInChI=1S/C27H41N3O2/c1-5-15-29(16-6-2)17-9-12-26(31)23-13-18-30(19-14-23)20-25-22(4)32-27(28-25)24-11-8-7-10-21(24)3/h7-8,10-11,23H,5-6,9,12-20H2,1-4H3
InChIKeyNLJWWQYZVOUWOF-UHFFFAOYSA-N
XLogP5.64
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(N-methylanilino)propyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859850
5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-[1-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pentan-1-one
CID 157186592
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 71300339
N-[2-(4-chlorophenyl)ethyl]-1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859836
1-[1-[[2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pentan-1-one
CID 158218746
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 20859848
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(dibutylamino)ethyl]piperidine-4-carboxamide
CID 20859829
4-(azepan-1-yl)-1-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one
CID 58540560
N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-(8-methylnaphthalen-1-yl)-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 126634770
N-(2,2-diethoxyethyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 46255206
1-[[2-(2,6-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 154702878
1-[(2-anthracen-9-yl-5-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 154702903

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The IUPAC name of 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one (CID 159814123) is 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one is CCCN(CCC)CCCC(=O)C1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1.
What is the InChIKey of 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
The InChIKey is NLJWWQYZVOUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-5-15-29(16-6-2)17-9-12-26(31)23-13-18-30(19-14-23)20-25-22(4)32-27(28-25)24-11-8-7-10-21(24)3/h7-8,10-11,23H,5-6,9,12-20H2,1-4H3.
What are the key properties of 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one?
4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one has a molecular weight of 439.64 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-1-[1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 159814123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).