1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H21F3N6O3S — CID 15981103

About 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 15981103) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 15981103
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: Cc1sc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C22H21F3N6O3S/c1-14-18(19(32)31-12-10-30(11-13-31)17-4-2-3-9-26-17)28-21(35-14)29-20(33)27-15-5-7-16(8-6-15)34-22(23,24)25/h2-9H,10-13H2,1H3,(H2,27,28,29,33)
• InChIKey: KMLJNYYZHWCQTQ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 15981103) is 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1sc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)nc1C(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is KMLJNYYZHWCQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-14-18(19(32)31-12-10-30(11-13-31)17-4-2-3-9-26-17)28-21(35-14)29-20(33)27-15-5-7-16(8-6-15)34-22(23,24)25/h2-9H,10-13H2,1H3,(H2,27,28,29,33).

What are the key properties of 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 506.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 15981103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).