[4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

C46H46F3N11O6S2 — CID 87417213

About [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate

[4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (PubChem CID 87417213) has the molecular formula C46H46F3N11O6S2 and a molecular weight of 970.07 g/mol. Its IUPAC name is [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• PubChem CID: 87417213
• Molecular Formula: C46H46F3N11O6S2
• Molecular Weight: 970.07 g/mol
• Exact Mass: 969.30
• IUPAC Name: [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
• SMILES: Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)ON(C(=O)Nc4ncc(Cc5nc6ncccc6o5)s4)c4ccc(C)cc4N4CCCCC4)c(C(F)(F)F)o3)s2)c(N2CCCCC2)c1
• InChI: InChI=1S/C46H46F3N11O6S2/c1-27-11-14-31(33(22-27)58-18-5-3-6-19-58)53-42(62)56-43-51-25-29(67-43)13-16-36-54-38(39(65-36)46(47,48)49)41(61)66-60(32-15-12-28(2)23-34(32)59-20-7-4-8-21-59)45(63)57-44-52-26-30(68-44)24-37-55-40-35(64-37)10-9-17-50-40/h9-12,14-15,17,22-23,25-26H,3-8,13,16,18-21,24H2,1-2H3,(H,52,57,63)(H2,51,53,56,62)
• InChIKey: NLUBNUKDKTWIJQ-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 196.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.07
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?

The IUPAC name of [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate (CID 87417213) is [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate.

What is the SMILES notation for [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?

The canonical SMILES for [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is Cc1ccc(NC(=O)Nc2ncc(CCc3nc(C(=O)ON(C(=O)Nc4ncc(Cc5nc6ncccc6o5)s4)c4ccc(C)cc4N4CCCCC4)c(C(F)(F)F)o3)s2)c(N2CCCCC2)c1.

What is the InChIKey of [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?

The InChIKey is NLUBNUKDKTWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F3N11O6S2/c1-27-11-14-31(33(22-27)58-18-5-3-6-19-58)53-42(62)56-43-51-25-29(67-43)13-16-36-54-38(39(65-36)46(47,48)49)41(61)66-60(32-15-12-28(2)23-34(32)59-20-7-4-8-21-59)45(63)57-44-52-26-30(68-44)24-37-55-40-35(64-37)10-9-17-50-40/h9-12,14-15,17,22-23,25-26H,3-8,13,16,18-21,24H2,1-2H3,(H,52,57,63)(H2,51,53,56,62).

What are the key properties of [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate?

[4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 970.07 g/mol, XLogP of 10.57, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-N-[[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]-2-piperidin-1-ylanilino] 2-[2-[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 87417213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).