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

C12H16F3N5OS — CID 86987783

IUPAC1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C12H16F3N5OS/c13-12(14,15)9-18-19-11(22-9)17-10(21)16-7-3-5-20(6-4-7)8-1-2-8/h7-8H,1-6H2,(H2,16,17,19,21)
InChIKeyXGTYMOUVHSVJRR-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.31
Rot. Bonds3

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

1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86987783) has the molecular formula C12H16F3N5OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86987783
Molecular FormulaC12H16F3N5OS
Molecular Weight335.36 g/mol
Exact Mass335.10
IUPAC Name1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(C(F)(F)F)s1)NC1CCN(C2CC2)CC1
InChIInChI=1S/C12H16F3N5OS/c13-12(14,15)9-18-19-11(22-9)17-10(21)16-7-3-5-20(6-4-7)8-1-2-8/h7-8H,1-6H2,(H2,16,17,19,21)
InChIKeyXGTYMOUVHSVJRR-UHFFFAOYSA-N
XLogP2.31
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86987783) is 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(C(F)(F)F)s1)NC1CCN(C2CC2)CC1.
What is the InChIKey of 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is XGTYMOUVHSVJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5OS/c13-12(14,15)9-18-19-11(22-9)17-10(21)16-7-3-5-20(6-4-7)8-1-2-8/h7-8H,1-6H2,(H2,16,17,19,21).
What are the key properties of 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 335.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpiperidin-4-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86987783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).