2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea

C46H48F3N11O6S2 — CID 87417212

About 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea

2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87417212) has the molecular formula C46H48F3N11O6S2 and a molecular weight of 972.09 g/mol. Its IUPAC name is 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea
• PubChem CID: 87417212
• Molecular Formula: C46H48F3N11O6S2
• Molecular Weight: 972.09 g/mol
• Exact Mass: 971.32
• IUPAC Name: 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)O)c(C(F)(F)F)o3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4o3)s2)c(N2CCCCC2)c1
• InChI: InChI=1S/C23H24F3N5O4S.C23H24N6O2S/c1-13-5-7-15(16(11-13)31-9-3-2-4-10-31)28-21(34)30-22-27-12-14(36-22)6-8-17-29-18(20(32)33)19(35-17)23(24,25)26;1-15-7-8-17(18(12-15)29-10-3-2-4-11-29)26-22(30)28-23-25-14-16(32-23)13-20-27-21-19(31-20)6-5-9-24-21/h5,7,11-12H,2-4,6,8-10H2,1H3,(H,32,33)(H2,27,28,30,34);5-9,12,14H,2-4,10-11,13H2,1H3,(H2,25,26,28,30)
• InChIKey: RHZUSIXGJJIKCT-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 216.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.09
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?

The IUPAC name of 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea (CID 87417212) is 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?

The canonical SMILES for 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)O)c(C(F)(F)F)o3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4o3)s2)c(N2CCCCC2)c1.

What is the InChIKey of 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?

The InChIKey is RHZUSIXGJJIKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S.C23H24N6O2S/c1-13-5-7-15(16(11-13)31-9-3-2-4-10-31)28-21(34)30-22-27-12-14(36-22)6-8-17-29-18(20(32)33)19(35-17)23(24,25)26;1-15-7-8-17(18(12-15)29-10-3-2-4-11-29)26-22(30)28-23-25-14-16(32-23)13-20-27-21-19(31-20)6-5-9-24-21/h5,7,11-12H,2-4,6,8-10H2,1H3,(H,32,33)(H2,27,28,30,34);5-9,12,14H,2-4,10-11,13H2,1H3,(H2,25,26,28,30).

What are the key properties of 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?

2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 972.09 g/mol, XLogP of 10.79, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylic acid;1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87417212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).