2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide

C27H31N7O3S — CID 136501304

About 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide

2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide (PubChem CID 136501304) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide
• PubChem CID: 136501304
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide
• SMILES: COc1ccc(SN2CCCC2)cc1C(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
• InChI: InChI=1S/C27H31N7O3S/c1-36-24-7-5-19(38-34-8-2-3-9-34)15-20(24)27(35)31-23-16-28-32-25(23)26-29-21-6-4-18(14-22(21)30-26)17-33-10-12-37-13-11-33/h4-7,14-16H,2-3,8-13,17H2,1H3,(H,28,32)(H,29,30)(H,31,35)
• InChIKey: YJKAZSXTOMLSNB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 111.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide?

The IUPAC name of 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide (CID 136501304) is 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide.

What is the SMILES notation for 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide?

The canonical SMILES for 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide is COc1ccc(SN2CCCC2)cc1C(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.

What is the InChIKey of 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide?

The InChIKey is YJKAZSXTOMLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-36-24-7-5-19(38-34-8-2-3-9-34)15-20(24)27(35)31-23-16-28-32-25(23)26-29-21-6-4-18(14-22(21)30-26)17-33-10-12-37-13-11-33/h4-7,14-16H,2-3,8-13,17H2,1H3,(H,28,32)(H,29,30)(H,31,35).

What are the key properties of 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide?

2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide has a molecular weight of 533.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide is sourced from PubChem (CID 136501304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).