(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one

C22H20F2N2O3 — CID 97433134

IUPAC(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccccc1OC(F)F)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H20F2N2O3/c23-22(24)29-18-7-3-1-5-15(18)9-10-20(27)26-13-11-16(12-14-26)21-25-17-6-2-4-8-19(17)28-21/h1-10,16,22H,11-14H2/b10-9-
InChIKeyJZBKVNXSNYTGLE-KTKRTIGZSA-N
MW398.41 g/mol
LogP4.85
Rot. Bonds5

About (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one

(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 97433134) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID97433134
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccccc1OC(F)F)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C22H20F2N2O3/c23-22(24)29-18-7-3-1-5-15(18)9-10-20(27)26-13-11-16(12-14-26)21-25-17-6-2-4-8-19(17)28-21/h1-10,16,22H,11-14H2/b10-9-
InChIKeyJZBKVNXSNYTGLE-KTKRTIGZSA-N
XLogP4.85
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 51144922
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55330104
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
(Z)-3-(2-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94570799
1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 55519565
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55619626
4-(1,3-benzoxazol-2-yl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 86912723
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 97433134) is (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C\c1ccccc1OC(F)F)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is JZBKVNXSNYTGLE-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-22(24)29-18-7-3-1-5-15(18)9-10-20(27)26-13-11-16(12-14-26)21-25-17-6-2-4-8-19(17)28-21/h1-10,16,22H,11-14H2/b10-9-.
What are the key properties of (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one?
(Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 398.41 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 97433134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).