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

C11H15F2N5O3S — CID 56823506

IUPACmethyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C11H15F2N5O3S/c1-21-11(20)18-4-2-3-6(5-18)14-9(19)15-10-17-16-8(22-10)7(12)13/h6-7H,2-5H2,1H3,(H2,14,15,17,19)
InChIKeyAPHMJJYPOGMPQA-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.83
Rot. Bonds3

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

methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 56823506) has the molecular formula C11H15F2N5O3S and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID56823506
Molecular FormulaC11H15F2N5O3S
Molecular Weight335.34 g/mol
Exact Mass335.09
IUPAC Namemethyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(NC(=O)Nc2nnc(C(F)F)s2)C1
InChIInChI=1S/C11H15F2N5O3S/c1-21-11(20)18-4-2-3-6(5-18)14-9(19)15-10-17-16-8(22-10)7(12)13/h6-7H,2-5H2,1H3,(H2,14,15,17,19)
InChIKeyAPHMJJYPOGMPQA-UHFFFAOYSA-N
XLogP1.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate (CID 56823506) is methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate is COC(=O)N1CCCC(NC(=O)Nc2nnc(C(F)F)s2)C1.
What is the InChIKey of methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is APHMJJYPOGMPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O3S/c1-21-11(20)18-4-2-3-6(5-18)14-9(19)15-10-17-16-8(22-10)7(12)13/h6-7H,2-5H2,1H3,(H2,14,15,17,19).
What are the key properties of methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate?
methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 335.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 56823506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).