(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid

C18H20F6N4O4S — CID 159013890

IUPAC(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/[C@@H](CC(=O)[C@@H]1CCN1)CC1CC1)Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S.C2HF3O2/c17-16(18,19)14-22-23-15(26-14)21-13(25)4-3-10(7-9-1-2-9)8-12(24)11-5-6-20-11;3-2(4,5)1(6)7/h3-4,9-11,20H,1-2,5-8H2,(H,21,23,25);(H,6,7)/b4-3+;/t10-,11+;/m1./s1
InChIKeyPJLQMABDMJABCX-ADGFSACCSA-N
MW502.44 g/mol
LogP3.42
Rot. Bonds8

About (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid

(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 159013890) has the molecular formula C18H20F6N4O4S and a molecular weight of 502.44 g/mol. Its IUPAC name is (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID159013890
Molecular FormulaC18H20F6N4O4S
Molecular Weight502.44 g/mol
Exact Mass502.11
IUPAC Name(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/[C@@H](CC(=O)[C@@H]1CCN1)CC1CC1)Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S.C2HF3O2/c17-16(18,19)14-22-23-15(26-14)21-13(25)4-3-10(7-9-1-2-9)8-12(24)11-5-6-20-11;3-2(4,5)1(6)7/h3-4,9-11,20H,1-2,5-8H2,(H,21,23,25);(H,6,7)/b4-3+;/t10-,11+;/m1./s1
InChIKeyPJLQMABDMJABCX-ADGFSACCSA-N
XLogP3.42
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid (CID 159013890) is (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid is O=C(/C=C/[C@@H](CC(=O)[C@@H]1CCN1)CC1CC1)Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJLQMABDMJABCX-ADGFSACCSA-N. The full InChI is InChI=1S/C16H19F3N4O2S.C2HF3O2/c17-16(18,19)14-22-23-15(26-14)21-13(25)4-3-10(7-9-1-2-9)8-12(24)11-5-6-20-11;3-2(4,5)1(6)7/h3-4,9-11,20H,1-2,5-8H2,(H,21,23,25);(H,6,7)/b4-3+;/t10-,11+;/m1./s1.
What are the key properties of (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid?
(E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[(2S)-azetidin-2-yl]-4-(cyclopropylmethyl)-6-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]hex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159013890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).