(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one

C17H18ClN3O2 — CID 53146531

IUPAC(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESNc1cc(C2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C17H18ClN3O2/c18-14-3-1-2-12(10-14)4-5-17(22)21-8-6-13(7-9-21)15-11-16(19)23-20-15/h1-5,10-11,13H,6-9,19H2/b5-4+
InChIKeyULNIXLKYFNQKIM-SNAWJCMRSA-N
MW331.80 g/mol
LogP3.33
Rot. Bonds3

About (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one

(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 53146531) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID53146531
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESNc1cc(C2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C17H18ClN3O2/c18-14-3-1-2-12(10-14)4-5-17(22)21-8-6-13(7-9-21)15-11-16(19)23-20-15/h1-5,10-11,13H,6-9,19H2/b5-4+
InChIKeyULNIXLKYFNQKIM-SNAWJCMRSA-N
XLogP3.33
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 171136536
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-2-phenoxyethanone
CID 53146553
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
N-[[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932911
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426573
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one (CID 53146531) is (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one is Nc1cc(C2CCN(C(=O)/C=C/c3cccc(Cl)c3)CC2)no1.
What is the InChIKey of (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is ULNIXLKYFNQKIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-3-1-2-12(10-14)4-5-17(22)21-8-6-13(7-9-21)15-11-16(19)23-20-15/h1-5,10-11,13H,6-9,19H2/b5-4+.
What are the key properties of (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 331.80 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-amino-1,2-oxazol-3-yl)piperidin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 53146531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).