(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide

C24H22N4OS — CID 56547770

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCc2ccccc2-c2ccc(Cn3cccn3)cc2)cs1
InChIInChI=1S/C24H22N4OS/c1-18-27-22(17-30-18)11-12-24(29)25-15-21-5-2-3-6-23(21)20-9-7-19(8-10-20)16-28-14-4-13-26-28/h2-14,17H,15-16H2,1H3,(H,25,29)/b12-11+
InChIKeyAQAKFFIINHXQHE-VAWYXSNFSA-N
MW414.53 g/mol
LogP4.69
Rot. Bonds7

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide (PubChem CID 56547770) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide
PubChem CID56547770
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCc2ccccc2-c2ccc(Cn3cccn3)cc2)cs1
InChIInChI=1S/C24H22N4OS/c1-18-27-22(17-30-18)11-12-24(29)25-15-21-5-2-3-6-23(21)20-9-7-19(8-10-20)16-28-14-4-13-26-28/h2-14,17H,15-16H2,1H3,(H,25,29)/b12-11+
InChIKeyAQAKFFIINHXQHE-VAWYXSNFSA-N
XLogP4.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 72687351
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 37423715
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-2-thiophen-2-ylacetamide
CID 56548066
2-methyl-3-(methylamino)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]propanamide
CID 119759392
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
1-methyl-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-2-azabicyclo[2.1.1]hexane-2-carboxamide
CID 136553019
N-[2-oxo-2-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methylamino]ethyl]cyclopentanecarboxamide
CID 86883256
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51306995
(E)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55701110
(E)-3-(3-chlorophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 35955552
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
1-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 55747194

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide (CID 56547770) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide is Cc1nc(/C=C/C(=O)NCc2ccccc2-c2ccc(Cn3cccn3)cc2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide?
The InChIKey is AQAKFFIINHXQHE-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-18-27-22(17-30-18)11-12-24(29)25-15-21-5-2-3-6-23(21)20-9-7-19(8-10-20)16-28-14-4-13-26-28/h2-14,17H,15-16H2,1H3,(H,25,29)/b12-11+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 56547770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).