2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate

C15H21F3N4O3S — CID 18132707

IUPAC2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1
InChIInChI=1S/C15H21F3N4O3S/c1-9(2)7-11-20-21-13(26-11)19-12(23)10-3-5-22(6-4-10)14(24)25-8-15(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,21,23)
InChIKeyKHERMUUZJIKBQB-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.09
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 18132707) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID18132707
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC Name2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1
InChIInChI=1S/C15H21F3N4O3S/c1-9(2)7-11-20-21-13(26-11)19-12(23)10-3-5-22(6-4-10)14(24)25-8-15(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,21,23)
InChIKeyKHERMUUZJIKBQB-UHFFFAOYSA-N
XLogP3.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
2,2,2-trifluoroethyl 4-(1,3-benzothiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 17491150
2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 46565978
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-9-(trifluoromethyl)-6-azaspiro[3.5]nonane-6-carboxamide
CID 126807723
2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 38299370
1-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068233
1-(4-tert-butylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 26068390
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
2,2,2-trifluoroethyl 4-[[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 16581765

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate (CID 18132707) is 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)s1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KHERMUUZJIKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c1-9(2)7-11-20-21-13(26-11)19-12(23)10-3-5-22(6-4-10)14(24)25-8-15(16,17)18/h9-10H,3-8H2,1-2H3,(H,19,21,23).
What are the key properties of 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 18132707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).