(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C19H23N3OS — CID 60578284

IUPAC(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)cs1
InChIInChI=1S/C19H23N3OS/c1-2-18-20-17(15-24-18)14-21-10-12-22(13-11-21)19(23)9-8-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3/b9-8+
InChIKeyIPZSBVOKXQQCOV-CMDGGOBGSA-N
MW341.48 g/mol
LogP3.06
Rot. Bonds5

About (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 60578284) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID60578284
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)cs1
InChIInChI=1S/C19H23N3OS/c1-2-18-20-17(15-24-18)14-21-10-12-22(13-11-21)19(23)9-8-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3/b9-8+
InChIKeyIPZSBVOKXQQCOV-CMDGGOBGSA-N
XLogP3.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.06
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-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 94650670
2-(4-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119864315
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 34976061
(E)-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 78881361
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
3-(2-aminophenyl)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 120612711
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
(E)-3-(furan-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 51308010
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56562821
N-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43048081
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 60578284) is (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is CCc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)cs1.
What is the InChIKey of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is IPZSBVOKXQQCOV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-18-20-17(15-24-18)14-21-10-12-22(13-11-21)19(23)9-8-16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3/b9-8+.
What are the key properties of (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 341.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 60578284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).