5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide

C11H9F3N4O2S — CID 80618388

IUPAC5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C11H9F3N4O2S/c1-15-10-18-17-9(21-10)8(19)16-6-3-2-4-7(5-6)20-11(12,13)14/h2-5H,1H3,(H,15,18)(H,16,19)
InChIKeyUOUJUWKQUKNHBS-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.73
Rot. Bonds4

About 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618388) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618388
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C11H9F3N4O2S/c1-15-10-18-17-9(21-10)8(19)16-6-3-2-4-7(5-6)20-11(12,13)14/h2-5H,1H3,(H,15,18)(H,16,19)
InChIKeyUOUJUWKQUKNHBS-UHFFFAOYSA-N
XLogP2.73
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethoxyphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616293
N-(3-iodophenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615800
N-(3,4-dimethylphenyl)-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618897
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
N-(3-methoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80615091
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
N-(3-ethoxyphenyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619227
6-bromo-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463651
2-bromo-N-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 118113884
(2S)-2-(methylamino)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 68650128
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
2,4-dimethyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38032669

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618388) is 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)Nc2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UOUJUWKQUKNHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-15-10-18-17-9(21-10)8(19)16-6-3-2-4-7(5-6)20-11(12,13)14/h2-5H,1H3,(H,15,18)(H,16,19).
What are the key properties of 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 318.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-N-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).