2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride

C29H29Cl2N5OS — CID 69320765

About 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride

2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride (PubChem CID 69320765) has the molecular formula C29H29Cl2N5OS and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride
• PubChem CID: 69320765
• Molecular Formula: C29H29Cl2N5OS
• Molecular Weight: 566.56 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride
• SMILES: CN1CCN(c2ccc3nc(-c4csc(Cc5cc(Cl)ccc5OCc5ccccc5)n4)[nH]c3c2)CC1.Cl
• InChI: InChI=1S/C29H28ClN5OS.ClH/c1-34-11-13-35(14-12-34)23-8-9-24-25(17-23)33-29(32-24)26-19-37-28(31-26)16-21-15-22(30)7-10-27(21)36-18-20-5-3-2-4-6-20;/h2-10,15,17,19H,11-14,16,18H2,1H3,(H,32,33);1H
• InChIKey: WBOWXBXUAXREEU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride?

The IUPAC name of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride (CID 69320765) is 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride.

What is the SMILES notation for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride?

The canonical SMILES for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride is CN1CCN(c2ccc3nc(-c4csc(Cc5cc(Cl)ccc5OCc5ccccc5)n4)[nH]c3c2)CC1.Cl.

What is the InChIKey of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride?

The InChIKey is WBOWXBXUAXREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5OS.ClH/c1-34-11-13-35(14-12-34)23-8-9-24-25(17-23)33-29(32-24)26-19-37-28(31-26)16-21-15-22(30)7-10-27(21)36-18-20-5-3-2-4-6-20;/h2-10,15,17,19H,11-14,16,18H2,1H3,(H,32,33);1H.

What are the key properties of 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride?

2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride has a molecular weight of 566.56 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 69320765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).