1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H14F3N5OS — CID 77452257

IUPAC1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN1CCCC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H14F3N5OS/c1-18-4-2-3-6(5-18)14-8(19)15-9-17-16-7(20-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,17,19)
InChIKeyFHIUIUWKRJDVRY-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.77
Rot. Bonds2

About 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 77452257) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID77452257
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN1CCCC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C10H14F3N5OS/c1-18-4-2-3-6(5-18)14-8(19)15-9-17-16-7(20-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,17,19)
InChIKeyFHIUIUWKRJDVRY-UHFFFAOYSA-N
XLogP1.77
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 77452257) is 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CN1CCCC(NC(=O)Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is FHIUIUWKRJDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5OS/c1-18-4-2-3-6(5-18)14-8(19)15-9-17-16-7(20-9)10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,17,19).
What are the key properties of 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 309.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 77452257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).