methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

C10H13F3N4O2S — CID 86799537

IUPACmethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C10H13F3N4O2S/c1-19-9(18)17-4-2-6(3-5-17)14-8-16-15-7(20-8)10(11,12)13/h6H,2-5H2,1H3,(H,14,16)
InChIKeyCCGCZGHQSLVONG-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate

methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 86799537) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID86799537
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C10H13F3N4O2S/c1-19-9(18)17-4-2-6(3-5-17)14-8-16-15-7(20-8)10(11,12)13/h6H,2-5H2,1H3,(H,14,16)
InChIKeyCCGCZGHQSLVONG-UHFFFAOYSA-N
XLogP2.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 72051972
1-[(3R)-1-propan-2-ylpiperidin-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 68065558
1-[(3R)-1-methylpiperidin-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 68066247
1-(1-Methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 77452257
Tert-butyl 2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
CID 118873063
tert-butyl (2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
CID 118873064
4-[Methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 141217850
4-(cyclohexylcarbamoylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 56555189
Methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 56823506
3-Methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one
CID 86799609
1-(1-Cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 86987783
methyl (3S)-3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 95597480

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate (CID 86799537) is methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CCGCZGHQSLVONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-19-9(18)17-4-2-6(3-5-17)14-8-16-15-7(20-8)10(11,12)13/h6H,2-5H2,1H3,(H,14,16).
What are the key properties of methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate?
methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86799537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).