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

C24H20N4O2S — CID 56532567

IUPAC(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C24H20N4O2S/c29-23(27-15-24-28-22(17-31-24)20-9-12-25-13-10-20)8-5-18-3-6-21(7-4-18)30-16-19-2-1-11-26-14-19/h1-14,17H,15-16H2,(H,27,29)/b8-5+
InChIKeyNMRGCXFIWGLLKJ-VMPITWQZSA-N
MW428.52 g/mol
LogP4.51
Rot. Bonds8

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

(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (PubChem CID 56532567) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
PubChem CID56532567
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C24H20N4O2S/c29-23(27-15-24-28-22(17-31-24)20-9-12-25-13-10-20)8-5-18-3-6-21(7-4-18)30-16-19-2-1-11-26-14-19/h1-14,17H,15-16H2,(H,27,29)/b8-5+
InChIKeyNMRGCXFIWGLLKJ-VMPITWQZSA-N
XLogP4.51
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.51
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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Related Compounds

(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
N-(pyridin-3-ylmethyl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 110648283
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342
(Z)-3-(4-prop-2-enoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 87722103
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108756853
(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 166282599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide (CID 56532567) is (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NCc1nc(-c2ccncc2)cs1.
What is the InChIKey of (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
The InChIKey is NMRGCXFIWGLLKJ-VMPITWQZSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-23(27-15-24-28-22(17-31-24)20-9-12-25-13-10-20)8-5-18-3-6-21(7-4-18)30-16-19-2-1-11-26-14-19/h1-14,17H,15-16H2,(H,27,29)/b8-5+.
What are the key properties of (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide?
(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide has a molecular weight of 428.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pyridin-3-ylmethoxy)phenyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56532567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).