(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C23H23N3O2S — CID 56532577

IUPAC(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCCC(c2nccs2)C1
InChIInChI=1S/C23H23N3O2S/c27-22(26-14-3-4-19(16-26)23-25-13-15-29-23)11-8-18-6-9-21(10-7-18)28-17-20-5-1-2-12-24-20/h1-2,5-13,15,19H,3-4,14,16-17H2/b11-8+
InChIKeyWSSFEVFQBRDPTO-DHZHZOJOSA-N
MW405.52 g/mol
LogP4.54
Rot. Bonds6

About (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 56532577) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID56532577
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCCC(c2nccs2)C1
InChIInChI=1S/C23H23N3O2S/c27-22(26-14-3-4-19(16-26)23-25-13-15-29-23)11-8-18-6-9-21(10-7-18)28-17-20-5-1-2-12-24-20/h1-2,5-13,15,19H,3-4,14,16-17H2/b11-8+
InChIKeyWSSFEVFQBRDPTO-DHZHZOJOSA-N
XLogP4.54
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579242
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579545
(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46399510
N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide
CID 55616048
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532896
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56579512
2-amino-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119873436
(E)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55971705
N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55887105
pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 43009269
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 56532577) is (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCCC(c2nccs2)C1.
What is the InChIKey of (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WSSFEVFQBRDPTO-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H23N3O2S/c27-22(26-14-3-4-19(16-26)23-25-13-15-29-23)11-8-18-6-9-21(10-7-18)28-17-20-5-1-2-12-24-20/h1-2,5-13,15,19H,3-4,14,16-17H2/b11-8+.
What are the key properties of (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 405.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56532577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).