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

C18H20FN3OS — CID 34976061

IUPAC(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(CN2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C18H20FN3OS/c1-14-20-17(13-24-14)12-21-8-10-22(11-9-21)18(23)7-4-15-2-5-16(19)6-3-15/h2-7,13H,8-12H2,1H3/b7-4+
InChIKeyGGIHPZKGAKQMRP-QPJJXVBHSA-N
MW345.44 g/mol
LogP2.95
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 34976061) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID34976061
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(CN2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C18H20FN3OS/c1-14-20-17(13-24-14)12-21-8-10-22(11-9-21)18(23)7-4-15-2-5-16(19)6-3-15/h2-7,13H,8-12H2,1H3/b7-4+
InChIKeyGGIHPZKGAKQMRP-QPJJXVBHSA-N
XLogP2.95
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.95
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

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CID 39539318
(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
(E)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55531394
4-fluoro-N-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]benzamide
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CID 60578284
(E)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
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(Z)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 94135470
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CID 8624059
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 34976061) is (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1nc(CN2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GGIHPZKGAKQMRP-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-14-20-17(13-24-14)12-21-8-10-22(11-9-21)18(23)7-4-15-2-5-16(19)6-3-15/h2-7,13H,8-12H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 345.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 34976061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).