(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide

C18H17F3N4OS — CID 12783575

IUPAC(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H17F3N4OS/c1-3-24(4-2)14(26)11-10-13-15(12-8-6-5-7-9-12)22-17-25(13)23-16(27-17)18(19,20)21/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeySDRSKSKZBXKYGG-ZHACJKMWSA-N
MW394.42 g/mol
LogP4.36
Rot. Bonds5

About (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide

(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide (PubChem CID 12783575) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide
PubChem CID12783575
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide
SMILESCCN(CC)C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C(F)(F)F)nn12
InChIInChI=1S/C18H17F3N4OS/c1-3-24(4-2)14(26)11-10-13-15(12-8-6-5-7-9-12)22-17-25(13)23-16(27-17)18(19,20)21/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeySDRSKSKZBXKYGG-ZHACJKMWSA-N
XLogP4.36
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide (CID 12783575) is (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide is CCN(CC)C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C(F)(F)F)nn12.
What is the InChIKey of (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide?
The InChIKey is SDRSKSKZBXKYGG-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-3-24(4-2)14(26)11-10-13-15(12-8-6-5-7-9-12)22-17-25(13)23-16(27-17)18(19,20)21/h5-11H,3-4H2,1-2H3/b11-10+.
What are the key properties of (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide?
(E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide has a molecular weight of 394.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[6-phenyl-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 12783575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).