1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

C17H20N6O2S — CID 46991756

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)NCc3cnn(C)c3C)s2)cc1
InChIInChI=1S/C17H20N6O2S/c1-11-4-6-14(7-5-11)25-10-15-21-22-17(26-15)20-16(24)18-8-13-9-19-23(3)12(13)2/h4-7,9H,8,10H2,1-3H3,(H2,18,20,22,24)
InChIKeyAMJSPDWHJWTDLL-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.79
Rot. Bonds6

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 46991756) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID46991756
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ccc(OCc2nnc(NC(=O)NCc3cnn(C)c3C)s2)cc1
InChIInChI=1S/C17H20N6O2S/c1-11-4-6-14(7-5-11)25-10-15-21-22-17(26-15)20-16(24)18-8-13-9-19-23(3)12(13)2/h4-7,9H,8,10H2,1-3H3,(H2,18,20,22,24)
InChIKeyAMJSPDWHJWTDLL-UHFFFAOYSA-N
XLogP2.79
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea (CID 46991756) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is Cc1ccc(OCc2nnc(NC(=O)NCc3cnn(C)c3C)s2)cc1.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is AMJSPDWHJWTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-11-4-6-14(7-5-11)25-10-15-21-22-17(26-15)20-16(24)18-8-13-9-19-23(3)12(13)2/h4-7,9H,8,10H2,1-3H3,(H2,18,20,22,24).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 372.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 46991756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).