(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

C19H17BrN2O3 — CID 34737784

IUPAC(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C19H17BrN2O3/c20-17-9-7-14(24-17)8-10-18(23)22-11-3-4-13(12-22)19-21-15-5-1-2-6-16(15)25-19/h1-2,5-10,13H,3-4,11-12H2/b10-8+/t13-/m0/s1
InChIKeyPSJLUKQURRJZRD-FROQITRMSA-N
MW401.26 g/mol
LogP4.60
Rot. Bonds3

About (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (PubChem CID 34737784) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
PubChem CID34737784
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C19H17BrN2O3/c20-17-9-7-14(24-17)8-10-18(23)22-11-3-4-13(12-22)19-21-15-5-1-2-6-16(15)25-19/h1-2,5-10,13H,3-4,11-12H2/b10-8+/t13-/m0/s1
InChIKeyPSJLUKQURRJZRD-FROQITRMSA-N
XLogP4.60
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 51144922
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 38314468
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
CID 99784934
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
CID 46403394

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (CID 34737784) is (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](c2nc3ccccc3o2)C1.
What is the InChIKey of (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The InChIKey is PSJLUKQURRJZRD-FROQITRMSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-17-9-7-14(24-17)8-10-18(23)22-11-3-4-13(12-22)19-21-15-5-1-2-6-16(15)25-19/h1-2,5-10,13H,3-4,11-12H2/b10-8+/t13-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one has a molecular weight of 401.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 34737784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).