(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

C25H23FN4O2S — CID 69206891

IUPAC(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCc1nc(COc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C25H23FN4O2S/c1-3-24-29-21(16-33-24)15-32-22-11-9-20(10-12-22)28-23(31)13-6-18-14-27-30(2)25(18)17-4-7-19(26)8-5-17/h4-14,16H,3,15H2,1-2H3,(H,28,31)/b13-6+
InChIKeyCOSRLGCFJQDDGE-AWNIVKPZSA-N
MW462.55 g/mol
LogP5.48
Rot. Bonds8

About (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 69206891) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
PubChem CID69206891
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide
SMILESCCc1nc(COc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C25H23FN4O2S/c1-3-24-29-21(16-33-24)15-32-22-11-9-20(10-12-22)28-23(31)13-6-18-14-27-30(2)25(18)17-4-7-19(26)8-5-17/h4-14,16H,3,15H2,1-2H3,(H,28,31)/b13-6+
InChIKeyCOSRLGCFJQDDGE-AWNIVKPZSA-N
XLogP5.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
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)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide (CID 69206891) is (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is CCc1nc(COc2ccc(NC(=O)/C=C/c3cnn(C)c3-c3ccc(F)cc3)cc2)cs1.
What is the InChIKey of (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
The InChIKey is COSRLGCFJQDDGE-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-3-24-29-21(16-33-24)15-32-22-11-9-20(10-12-22)28-23(31)13-6-18-14-27-30(2)25(18)17-4-7-19(26)8-5-17/h4-14,16H,3,15H2,1-2H3,(H,28,31)/b13-6+.
What are the key properties of (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide?
(E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 69206891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).