(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C42H47ClN4O4S — CID 53361314

IUPAC(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2cscn2)cn1.Cl
InChIInChI=1S/C42H46N4O4S.ClH/c1-30(2)36-10-12-38(13-11-36)48-22-17-33-5-7-34(8-6-33)26-45-18-20-46(21-19-45)41(47)16-9-35-23-31(3)42(32(4)24-35)50-40-15-14-39(25-43-40)49-27-37-28-51-29-44-37;/h5-16,23-25,28-30H,17-22,26-27H2,1-4H3;1H/b16-9+;
InChIKeyMTFXIBORZUPQEG-QOVZSLTQSA-N
MW739.38 g/mol
LogP9.05
Rot. Bonds14

About (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 53361314) has the molecular formula C42H47ClN4O4S and a molecular weight of 739.38 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
PubChem CID53361314
Molecular FormulaC42H47ClN4O4S
Molecular Weight739.38 g/mol
Exact Mass738.30
IUPAC Name(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2cscn2)cn1.Cl
InChIInChI=1S/C42H46N4O4S.ClH/c1-30(2)36-10-12-38(13-11-36)48-22-17-33-5-7-34(8-6-33)26-45-18-20-46(21-19-45)41(47)16-9-35-23-31(3)42(32(4)24-35)50-40-15-14-39(25-43-40)49-27-37-28-51-29-44-37;/h5-16,23-25,28-30H,17-22,26-27H2,1-4H3;1H/b16-9+;
InChIKeyMTFXIBORZUPQEG-QOVZSLTQSA-N
XLogP9.05
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.38
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 53361314) is (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2cscn2)cn1.Cl.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
The InChIKey is MTFXIBORZUPQEG-QOVZSLTQSA-N. The full InChI is InChI=1S/C42H46N4O4S.ClH/c1-30(2)36-10-12-38(13-11-36)48-22-17-33-5-7-34(8-6-33)26-45-18-20-46(21-19-45)41(47)16-9-35-23-31(3)42(32(4)24-35)50-40-15-14-39(25-43-40)49-27-37-28-51-29-44-37;/h5-16,23-25,28-30H,17-22,26-27H2,1-4H3;1H/b16-9+;.
What are the key properties of (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?
(E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 739.38 g/mol, XLogP of 9.05, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[[5-(1,3-thiazol-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 53361314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).