2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide

C14H12ClF3N4O2S — CID 87035045

IUPAC2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H12ClF3N4O2S/c15-9-3-1-8(2-4-9)10-7-22(5-6-24-10)13(23)19-12-21-20-11(25-12)14(16,17)18/h1-4,10H,5-7H2,(H,19,21,23)
InChIKeyADLBKEZEDNCNAR-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.82
Rot. Bonds2

About 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide

2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide (PubChem CID 87035045) has the molecular formula C14H12ClF3N4O2S and a molecular weight of 392.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
PubChem CID87035045
Molecular FormulaC14H12ClF3N4O2S
Molecular Weight392.79 g/mol
Exact Mass392.03
IUPAC Name2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H12ClF3N4O2S/c15-9-3-1-8(2-4-9)10-7-22(5-6-24-10)13(23)19-12-21-20-11(25-12)14(16,17)18/h1-4,10H,5-7H2,(H,19,21,23)
InChIKeyADLBKEZEDNCNAR-UHFFFAOYSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide (CID 87035045) is 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)N1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide?
The InChIKey is ADLBKEZEDNCNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2S/c15-9-3-1-8(2-4-9)10-7-22(5-6-24-10)13(23)19-12-21-20-11(25-12)14(16,17)18/h1-4,10H,5-7H2,(H,19,21,23).
What are the key properties of 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide?
2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide has a molecular weight of 392.79 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 87035045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).