N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide

C13H13F3N2O2S — CID 167932103

IUPACN-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide
SMILESCNC(=O)C1CN(C(=O)/C=C/c2csc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F3N2O2S/c1-17-12(20)9-5-18(6-9)11(19)3-2-8-4-10(21-7-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3,(H,17,20)/b3-2+
InChIKeyXTGLZVWBCYSEOQ-NSCUHMNNSA-N
MW318.32 g/mol
LogP1.98
Rot. Bonds3

About N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide

N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide (PubChem CID 167932103) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide
PubChem CID167932103
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC NameN-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide
SMILESCNC(=O)C1CN(C(=O)/C=C/c2csc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F3N2O2S/c1-17-12(20)9-5-18(6-9)11(19)3-2-8-4-10(21-7-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3,(H,17,20)/b3-2+
InChIKeyXTGLZVWBCYSEOQ-NSCUHMNNSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 71785214
1-(thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 90511244
(E)-N-(3-amino-2,2-difluoropropyl)-3-thiophen-2-ylprop-2-enamide
CID 114383591
(E)-4-(Dimethylamino)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]but-2-enamide
CID 146097856
1-[2-(Difluoromethyl)thiophene-3-carbonyl]-3-methylazetidine-3-carboxamide
CID 146140038
1-[3-[5-(Trifluoromethyl)thiophen-3-yl]prop-2-enoyl]piperidine-4-carboxamide
CID 154765211
2,2,2-trifluoro-N-[2-[[4-methyl-1-[(E)-2-methyl-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]methylamino]-2-oxoethyl]acetamide
CID 166396667
1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]piperidine-4-carboxamide
CID 167782942
(E)-2-cyano-N-propyl-3-[2-(trifluoromethyl)thiophen-3-yl]prop-2-enamide
CID 167795054
(Z)-2-cyano-3-[4-(difluoromethyl)thiophen-2-yl]-N-propylprop-2-enamide
CID 167834787
N-[(2S)-but-3-en-2-yl]-2-oxo-6-[4-(trifluoromethyl)thiophen-2-yl]-1H-pyridine-3-carboxamide
CID 168205677
N-[(4-cyanothiophen-2-yl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
CID 172889059

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide?
The IUPAC name of N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide (CID 167932103) is N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide is CNC(=O)C1CN(C(=O)/C=C/c2csc(C(F)(F)F)c2)C1.
What is the InChIKey of N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide?
The InChIKey is XTGLZVWBCYSEOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-17-12(20)9-5-18(6-9)11(19)3-2-8-4-10(21-7-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3,(H,17,20)/b3-2+.
What are the key properties of N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide?
N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide has a molecular weight of 318.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(E)-3-[5-(trifluoromethyl)thiophen-3-yl]prop-2-enoyl]azetidine-3-carboxamide is sourced from PubChem (CID 167932103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).