(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

C25H27N3O2S — CID 42931939

IUPAC(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2ccccc2/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cs1
InChIInChI=1S/C25H27N3O2S/c1-19-26-22(18-31-19)17-30-24-11-7-6-10-21(24)12-13-25(29)28-15-14-27(2)16-23(28)20-8-4-3-5-9-20/h3-13,18,23H,14-17H2,1-2H3/b13-12+
InChIKeyRIJTZZRDWRPGOS-OUKQBFOZSA-N
MW433.58 g/mol
LogP4.56
Rot. Bonds6

About (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one

(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 42931939) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID42931939
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCc1nc(COc2ccccc2/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cs1
InChIInChI=1S/C25H27N3O2S/c1-19-26-22(18-31-19)17-30-24-11-7-6-10-21(24)12-13-25(29)28-15-14-27(2)16-23(28)20-8-4-3-5-9-20/h3-13,18,23H,14-17H2,1-2H3/b13-12+
InChIKeyRIJTZZRDWRPGOS-OUKQBFOZSA-N
XLogP4.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.56
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)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]-3-propan-2-ylpiperazin-2-one
CID 72687206
N,N-diethyl-2-[4-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 55491606
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 26052907
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 26014762
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 55672942
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55520303
3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 25486306
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31840850
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one (CID 42931939) is (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is Cc1nc(COc2ccccc2/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cs1.
What is the InChIKey of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is RIJTZZRDWRPGOS-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-19-26-22(18-31-19)17-30-24-11-7-6-10-21(24)12-13-25(29)28-15-14-27(2)16-23(28)20-8-4-3-5-9-20/h3-13,18,23H,14-17H2,1-2H3/b13-12+.
What are the key properties of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 433.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 42931939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).