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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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).