3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one

C12H17F3N4O2S — CID 86799609

IUPAC3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H17F3N4O2S/c1-21-7-4-9(20)19-5-2-8(3-6-19)16-11-18-17-10(22-11)12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeyQOSOMENORWWZTH-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.00
Rot. Bonds5

About 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one

3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 86799609) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID86799609
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H17F3N4O2S/c1-21-7-4-9(20)19-5-2-8(3-6-19)16-11-18-17-10(22-11)12(13,14)15/h8H,2-7H2,1H3,(H,16,18)
InChIKeyQOSOMENORWWZTH-UHFFFAOYSA-N
XLogP2.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one (CID 86799609) is 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one is COCCC(=O)N1CCC(Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is QOSOMENORWWZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c1-21-7-4-9(20)19-5-2-8(3-6-19)16-11-18-17-10(22-11)12(13,14)15/h8H,2-7H2,1H3,(H,16,18).
What are the key properties of 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one?
3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 338.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86799609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).