(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

C20H17F2N3O3S2 — CID 16600602

IUPAC(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)s1
InChIInChI=1S/C20H17F2N3O3S2/c1-12(26)23-10-14-7-8-17(30-14)15-11-29-20(24-15)25-18(27)9-6-13-4-2-3-5-16(13)28-19(21)22/h2-9,11,19H,10H2,1H3,(H,23,26)(H,24,25,27)/b9-6+
InChIKeyIKNSDNKTZYVXKL-RMKNXTFCSA-N
MW449.50 g/mol
LogP4.76
Rot. Bonds8

About (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide

(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 16600602) has the molecular formula C20H17F2N3O3S2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID16600602
Molecular FormulaC20H17F2N3O3S2
Molecular Weight449.50 g/mol
Exact Mass449.07
IUPAC Name(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
SMILESCC(=O)NCc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)s1
InChIInChI=1S/C20H17F2N3O3S2/c1-12(26)23-10-14-7-8-17(30-14)15-11-29-20(24-15)25-18(27)9-6-13-4-2-3-5-16(13)28-19(21)22/h2-9,11,19H,10H2,1H3,(H,23,26)(H,24,25,27)/b9-6+
InChIKeyIKNSDNKTZYVXKL-RMKNXTFCSA-N
XLogP4.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.76
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-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 16594041
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2574687
N-[[5-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]thiophen-2-yl]methyl]acetamide
CID 67849968
3-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 103598482
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(N-methylanilino)benzamide
CID 55756263
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1347731
methyl 2-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 134012093
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 39952290
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(phenoxymethyl)benzamide
CID 55372945

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide (CID 16600602) is (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is CC(=O)NCc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)s1.
What is the InChIKey of (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is IKNSDNKTZYVXKL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17F2N3O3S2/c1-12(26)23-10-14-7-8-17(30-14)15-11-29-20(24-15)25-18(27)9-6-13-4-2-3-5-16(13)28-19(21)22/h2-9,11,19H,10H2,1H3,(H,23,26)(H,24,25,27)/b9-6+.
What are the key properties of (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 449.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 16600602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).