[[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate

C45H47N11O5S2 — CID 87417412

About [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate

[[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 87417412) has the molecular formula C45H47N11O5S2 and a molecular weight of 886.08 g/mol. Its IUPAC name is [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 87417412
• Molecular Formula: C45H47N11O5S2
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.32
• IUPAC Name: [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate
• SMILES: Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)ON(C(=O)Nc4ccc(C)cc4N4CCCCC4)c4ncc(Cc5nc6ccccc6[nH]5)s4)co3)s2)c(N2CCCCC2)c1
• InChI: InChI=1S/C45H47N11O5S2/c1-28-13-15-34(37(21-28)54-17-7-3-8-18-54)51-42(58)53-43-46-25-31(62-43)24-40-50-36(27-60-40)41(57)61-56(44(59)52-35-16-14-29(2)22-38(35)55-19-9-4-10-20-55)45-47-26-30(63-45)23-39-48-32-11-5-6-12-33(32)49-39/h5-6,11-16,21-22,25-27H,3-4,7-10,17-20,23-24H2,1-2H3,(H,48,49)(H,52,59)(H2,46,51,53,58)
• InChIKey: PKPMUDRHSYARHY-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 186.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate (CID 87417412) is [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate is Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)ON(C(=O)Nc4ccc(C)cc4N4CCCCC4)c4ncc(Cc5nc6ccccc6[nH]5)s4)co3)s2)c(N2CCCCC2)c1.

What is the InChIKey of [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate?

The InChIKey is PKPMUDRHSYARHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N11O5S2/c1-28-13-15-34(37(21-28)54-17-7-3-8-18-54)51-42(58)53-43-46-25-31(62-43)24-40-50-36(27-60-40)41(57)61-56(44(59)52-35-16-14-29(2)22-38(35)55-19-9-4-10-20-55)45-47-26-30(63-45)23-39-48-32-11-5-6-12-33(32)49-39/h5-6,11-16,21-22,25-27H,3-4,7-10,17-20,23-24H2,1-2H3,(H,48,49)(H,52,59)(H2,46,51,53,58).

What are the key properties of [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate?

[[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 886.08 g/mol, XLogP of 9.70, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-[(4-methyl-2-piperidin-1-ylphenyl)carbamoyl]amino] 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 87417412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).