3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

C17H22F3N5OS — CID 167904970

About 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea

3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (PubChem CID 167904970) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
• PubChem CID: 167904970
• Molecular Formula: C17H22F3N5OS
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.15
• IUPAC Name: 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
• SMILES: CCC1CCCc2sc(NC(=O)N(C)Cc3cn(C)nc3C(F)(F)F)nc21
• InChI: InChI=1S/C17H22F3N5OS/c1-4-10-6-5-7-12-13(10)21-15(27-12)22-16(26)24(2)8-11-9-25(3)23-14(11)17(18,19)20/h9-10H,4-8H2,1-3H3,(H,21,22,26)
• InChIKey: LRSIBKKXMUPUCD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?

The IUPAC name of 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea (CID 167904970) is 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea.

What is the SMILES notation for 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?

The canonical SMILES for 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is CCC1CCCc2sc(NC(=O)N(C)Cc3cn(C)nc3C(F)(F)F)nc21.

What is the InChIKey of 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?

The InChIKey is LRSIBKKXMUPUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-4-10-6-5-7-12-13(10)21-15(27-12)22-16(26)24(2)8-11-9-25(3)23-14(11)17(18,19)20/h9-10H,4-8H2,1-3H3,(H,21,22,26).

What are the key properties of 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea?

3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea has a molecular weight of 401.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 167904970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).