2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C27H32N8O4S — CID 59503865

About 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59503865) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59503865
• Molecular Formula: C27H32N8O4S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc2c(c1)n(CCN1CCOCC1)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1
• InChI: InChI=1S/C27H32N8O4S/c1-38-19-2-3-23-24(16-19)34(11-10-32-12-14-39-15-13-32)27(37)35(23)26-31-21(18-40-26)25(36)30-20-17-29-5-4-22(20)33-8-6-28-7-9-33/h2-5,16-18,28H,6-15H2,1H3,(H,30,36)
• InChIKey: BBYBKTFTABVPMK-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 118.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59503865) is 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)n(CCN1CCOCC1)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1.

What is the InChIKey of 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is BBYBKTFTABVPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-38-19-2-3-23-24(16-19)34(11-10-32-12-14-39-15-13-32)27(37)35(23)26-31-21(18-40-26)25(36)30-20-17-29-5-4-22(20)33-8-6-28-7-9-33/h2-5,16-18,28H,6-15H2,1H3,(H,30,36).

What are the key properties of 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methoxy-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59503865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).