(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C25H27N3O3S — CID 10321494

IUPAC(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-27-14-16-28(17-15-27)23(29)13-12-22-26-24(18-4-8-20(30-2)9-5-18)25(32-22)19-6-10-21(31-3)11-7-19/h4-13H,14-17H2,1-3H3/b13-12+
InChIKeyJUAWFERCJBNTLK-OUKQBFOZSA-N
MW449.58 g/mol
LogP4.28
Rot. Bonds6

About (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 10321494) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID10321494
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-27-14-16-28(17-15-27)23(29)13-12-22-26-24(18-4-8-20(30-2)9-5-18)25(32-22)19-6-10-21(31-3)11-7-19/h4-13H,14-17H2,1-3H3/b13-12+
InChIKeyJUAWFERCJBNTLK-OUKQBFOZSA-N
XLogP4.28
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 10321494) is (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JUAWFERCJBNTLK-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-27-14-16-28(17-15-27)23(29)13-12-22-26-24(18-4-8-20(30-2)9-5-18)25(32-22)19-6-10-21(31-3)11-7-19/h4-13H,14-17H2,1-3H3/b13-12+.
What are the key properties of (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 449.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 10321494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).