N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide

C15H13F3N4OS — CID 127499950

IUPACN-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)N1C2CCC1c1ccccc12
InChIInChI=1S/C15H13F3N4OS/c16-15(17,18)7-12-20-21-13(24-12)19-14(23)22-10-5-6-11(22)9-4-2-1-3-8(9)10/h1-4,10-11H,5-7H2,(H,19,21,23)
InChIKeyIOKFKMVLRFBPJZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.07
Rot. Bonds2

About N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide

N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide (PubChem CID 127499950) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
PubChem CID127499950
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC NameN-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)N1C2CCC1c1ccccc12
InChIInChI=1S/C15H13F3N4OS/c16-15(17,18)7-12-20-21-13(24-12)19-14(23)22-10-5-6-11(22)9-4-2-1-3-8(9)10/h1-4,10-11H,5-7H2,(H,19,21,23)
InChIKeyIOKFKMVLRFBPJZ-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122087159
(2R)-2-amino-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119338754
2-amino-2-(oxan-4-yl)-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 120795509
(2R)-2-amino-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119338753
5-[(2-chlorophenyl)methyl]-3-cyclopropyl-4-oxo-N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 169208892
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxypiperidine-1-carboxamide
CID 111109533
1-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122079760
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 6621602
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009
(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548771
(4S)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-4-phenylazepane-1-carboxamide
CID 94169260
(3R,4R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-4-phenylpyrrolidine-3-carboxamide
CID 124857187

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The IUPAC name of N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide (CID 127499950) is N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide.
What is the SMILES notation for N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The canonical SMILES for N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide is O=C(Nc1nnc(CC(F)(F)F)s1)N1C2CCC1c1ccccc12.
What is the InChIKey of N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
The InChIKey is IOKFKMVLRFBPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c16-15(17,18)7-12-20-21-13(24-12)19-14(23)22-10-5-6-11(22)9-4-2-1-3-8(9)10/h1-4,10-11H,5-7H2,(H,19,21,23).
What are the key properties of N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide?
N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxamide is sourced from PubChem (CID 127499950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).