(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

C24H27N3O3S — CID 86936041

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NC(C)c2nc(-c3cccnc3)cs2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-4-5-13-30-21-10-8-18(14-22(21)29-3)9-11-23(28)26-17(2)24-27-20(16-31-24)19-7-6-12-25-15-19/h6-12,14-17H,4-5,13H2,1-3H3,(H,26,28)/b11-9+
InChIKeyOWQSMFMNSJZINW-PKNBQFBNSA-N
MW437.57 g/mol
LogP5.28
Rot. Bonds10

About (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide (PubChem CID 86936041) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
PubChem CID86936041
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NC(C)c2nc(-c3cccnc3)cs2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-4-5-13-30-21-10-8-18(14-22(21)29-3)9-11-23(28)26-17(2)24-27-20(16-31-24)19-7-6-12-25-15-19/h6-12,14-17H,4-5,13H2,1-3H3,(H,26,28)/b11-9+
InChIKeyOWQSMFMNSJZINW-PKNBQFBNSA-N
XLogP5.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-3-ylprop-2-enamide
CID 97359861
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599320
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
(E)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 95312252
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 175696183
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074907
(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19202843

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide (CID 86936041) is (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)NC(C)c2nc(-c3cccnc3)cs2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is OWQSMFMNSJZINW-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-5-13-30-21-10-8-18(14-22(21)29-3)9-11-23(28)26-17(2)24-27-20(16-31-24)19-7-6-12-25-15-19/h6-12,14-17H,4-5,13H2,1-3H3,(H,26,28)/b11-9+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 86936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).