(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C24H23F2N3O4S — CID 46632612

IUPAC(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O4S/c1-14(27-15(2)30)17-6-8-18(9-7-17)19-13-34-24(28-19)29-22(31)11-5-16-4-10-20(33-23(25)26)21(12-16)32-3/h4-14,23H,1-3H3,(H,27,30)(H,28,29,31)/b11-5+
InChIKeyFTHFOGGJYOMPDL-VZUCSPMQSA-N
MW487.53 g/mol
LogP5.27
Rot. Bonds9

About (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 46632612) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID46632612
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)ccc1OC(F)F
InChIInChI=1S/C24H23F2N3O4S/c1-14(27-15(2)30)17-6-8-18(9-7-17)19-13-34-24(28-19)29-22(31)11-5-16-4-10-20(33-23(25)26)21(12-16)32-3/h4-14,23H,1-3H3,(H,27,30)(H,28,29,31)/b11-5+
InChIKeyFTHFOGGJYOMPDL-VZUCSPMQSA-N
XLogP5.27
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 55435010
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 46632684
(E)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194434
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194433
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
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
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5055721
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 46632612) is (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nc(-c3ccc(C(C)NC(C)=O)cc3)cs2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is FTHFOGGJYOMPDL-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-14(27-15(2)30)17-6-8-18(9-7-17)19-13-34-24(28-19)29-22(31)11-5-16-4-10-20(33-23(25)26)21(12-16)32-3/h4-14,23H,1-3H3,(H,27,30)(H,28,29,31)/b11-5+.
What are the key properties of (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 487.53 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 46632612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).