6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole

C22H28N4OS — CID 10668472

IUPAC6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCc2ccc3nc(CSC)[nH]c3c2)CC1
InChIInChI=1S/C22H28N4OS/c1-27-21-6-4-3-5-20(21)26-13-11-25(12-14-26)10-9-17-7-8-18-19(15-17)24-22(23-18)16-28-2/h3-8,15H,9-14,16H2,1-2H3,(H,23,24)
InChIKeyKRMMUQHXGLMZDF-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.80
Rot. Bonds7

About 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole

6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole (PubChem CID 10668472) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
PubChem CID10668472
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCc2ccc3nc(CSC)[nH]c3c2)CC1
InChIInChI=1S/C22H28N4OS/c1-27-21-6-4-3-5-20(21)26-13-11-25(12-14-26)10-9-17-7-8-18-19(15-17)24-22(23-18)16-28-2/h3-8,15H,9-14,16H2,1-2H3,(H,23,24)
InChIKeyKRMMUQHXGLMZDF-UHFFFAOYSA-N
XLogP3.80
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
CID 102317486
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 13343526
2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 102317477
1-(2-methoxyphenyl)-4-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 18986838
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methoxyphenyl)piperazine
CID 118720221
1-(2-methoxyphenyl)-4-[2-[3-[3-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]propoxy]phenyl]ethyl]piperazine
CID 23661594
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole 1-oxide;hydrochloride
CID 139635984
6-[2-(4-phenylpiperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-1H-benzimidazole
CID 10596972
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-indazole
CID 166277175
1-[2-(5-ethyl-2-pyridinyl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 71430224

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole?
The IUPAC name of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole (CID 10668472) is 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole.
What is the SMILES notation for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole?
The canonical SMILES for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole is COc1ccccc1N1CCN(CCc2ccc3nc(CSC)[nH]c3c2)CC1.
What is the InChIKey of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole?
The InChIKey is KRMMUQHXGLMZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-27-21-6-4-3-5-20(21)26-13-11-25(12-14-26)10-9-17-7-8-18-19(15-17)24-22(23-18)16-28-2/h3-8,15H,9-14,16H2,1-2H3,(H,23,24).
What are the key properties of 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole?
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole has a molecular weight of 396.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole is sourced from PubChem (CID 10668472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).