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

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

(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 43072529) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID	43072529
Molecular Formula	C24H26FN3O2S
Molecular Weight	439.56 g/mol
Exact Mass	439.17
IUPAC Name	(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILES	Cc1nc(COc2ccccc2/C=C/C(=O)NCC(c2cccc(F)c2)N(C)C)cs1
InChI	InChI=1S/C24H26FN3O2S/c1-17-27-21(16-31-17)15-30-23-10-5-4-7-18(23)11-12-24(29)26-14-22(28(2)3)19-8-6-9-20(25)13-19/h4-13,16,22H,14-15H2,1-3H3,(H,26,29)/b12-11+
InChIKey	JHVASEPJCAVVMY-VAWYXSNFSA-N
XLogP	4.60
TPSA	54.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 43072529) is (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCC(c2cccc(F)c2)N(C)C)cs1.

What is the InChIKey of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is JHVASEPJCAVVMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17-27-21(16-31-17)15-30-23-10-5-4-7-18(23)11-12-24(29)26-14-22(28(2)3)19-8-6-9-20(25)13-19/h4-13,16,22H,14-15H2,1-3H3,(H,26,29)/b12-11+.

What are the key properties of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 43072529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).