2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide

C51H38N8O5S — CID 91391128

About 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide

2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 91391128) has the molecular formula C51H38N8O5S and a molecular weight of 874.98 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 91391128
• Molecular Formula: C51H38N8O5S
• Molecular Weight: 874.98 g/mol
• Exact Mass: 874.27
• IUPAC Name: 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide
• SMILES: COC(c1ccc(-c2cccc3ncccc23)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C(C)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C51H38N8O5S/c1-30(54-48(61)38-12-9-29-53-49(38)63-33-22-18-31(19-23-33)45(60)47-56-40-13-3-4-14-41(40)57-47)46(62-2)43-27-26-37(35-10-7-16-39-36(35)11-8-28-52-39)50(58-43)64-34-24-20-32(21-25-34)55-51-59-42-15-5-6-17-44(42)65-51/h3-30,46H,1-2H3,(H,54,61)(H,55,59)(H,56,57)
• InChIKey: AQJMLOPCSIVTTP-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 166.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.98
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide (CID 91391128) is 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide is COC(c1ccc(-c2cccc3ncccc23)c(Oc2ccc(Nc3nc4ccccc4s3)cc2)n1)C(C)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide?

The InChIKey is AQJMLOPCSIVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N8O5S/c1-30(54-48(61)38-12-9-29-53-49(38)63-33-22-18-31(19-23-33)45(60)47-56-40-13-3-4-14-41(40)57-47)46(62-2)43-27-26-37(35-10-7-16-39-36(35)11-8-28-52-39)50(58-43)64-34-24-20-32(21-25-34)55-51-59-42-15-5-6-17-44(42)65-51/h3-30,46H,1-2H3,(H,54,61)(H,55,59)(H,56,57).

What are the key properties of 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide?

2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 874.98 g/mol, XLogP of 11.24, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-N-[1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-quinolin-5-yl-2-pyridinyl]-1-methoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 91391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).