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

C16H18F3N5OS — CID 92678645

IUPAC1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H]1CCCCN1c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H18F3N5OS/c1-10-5-2-3-8-24(10)15-23-22-14(26-15)21-13(25)20-12-7-4-6-11(9-12)16(17,18)19/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,20,21,22,25)/t10-/m0/s1
InChIKeyUMAIHRHNLQCAKA-JTQLQIEISA-N
MW385.42 g/mol
LogP4.58
Rot. Bonds3

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

1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 92678645) has the molecular formula C16H18F3N5OS and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID92678645
Molecular FormulaC16H18F3N5OS
Molecular Weight385.42 g/mol
Exact Mass385.12
IUPAC Name1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@H]1CCCCN1c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H18F3N5OS/c1-10-5-2-3-8-24(10)15-23-22-14(26-15)21-13(25)20-12-7-4-6-11(9-12)16(17,18)19/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,20,21,22,25)/t10-/m0/s1
InChIKeyUMAIHRHNLQCAKA-JTQLQIEISA-N
XLogP4.58
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510750
1-[3-(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 4279080
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
2,5-dimethyl-4-(2-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4120238
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 92678651
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-(3-acetylphenyl)-3-[5-(3-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510736
6-(2-ethylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109125825
1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 135144041
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
2-[(2S)-2-methylpiperidin-1-yl]-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazol-4-yl]acetamide
CID 92632065

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 92678645) is 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@H]1CCCCN1c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UMAIHRHNLQCAKA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N5OS/c1-10-5-2-3-8-24(10)15-23-22-14(26-15)21-13(25)20-12-7-4-6-11(9-12)16(17,18)19/h4,6-7,9-10H,2-3,5,8H2,1H3,(H2,20,21,22,25)/t10-/m0/s1.
What are the key properties of 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 385.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 92678645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).