2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole

C18H28N4O2S — CID 77090480

IUPAC2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(CN2CCN(CCS(C)(=O)=O)CC2)nc2ccccc21
InChIInChI=1S/C18H28N4O2S/c1-15(2)22-17-7-5-4-6-16(17)19-18(22)14-21-10-8-20(9-11-21)12-13-25(3,23)24/h4-7,15H,8-14H2,1-3H3
InChIKeyCLOVMJAJCHDNJB-UHFFFAOYSA-N
MW364.52 g/mol
LogP1.78
Rot. Bonds6

About 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole

2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole (PubChem CID 77090480) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole
PubChem CID77090480
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole
SMILESCC(C)n1c(CN2CCN(CCS(C)(=O)=O)CC2)nc2ccccc21
InChIInChI=1S/C18H28N4O2S/c1-15(2)22-17-7-5-4-6-16(17)19-18(22)14-21-10-8-20(9-11-21)12-13-25(3,23)24/h4-7,15H,8-14H2,1-3H3
InChIKeyCLOVMJAJCHDNJB-UHFFFAOYSA-N
XLogP1.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-di(propan-2-yl)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 124821668
[4-(2-hydroxyethyl)piperazin-1-yl]-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 124805714
(1S,5R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122559237
3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-one
CID 92581589
4-methyl-2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]quinazoline
CID 75434455
1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-N,N-dipropylpiperidine-4-carboxamide
CID 124808590
(4-butylpiperazin-1-yl)-[(3S)-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124822047
2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]propanoic acid
CID 82311029
(3S)-N-methyl-1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 124822913
2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol
CID 70313269
2-chloro-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]benzamide
CID 17236094
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole (CID 77090480) is 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole is CC(C)n1c(CN2CCN(CCS(C)(=O)=O)CC2)nc2ccccc21.
What is the InChIKey of 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole?
The InChIKey is CLOVMJAJCHDNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-15(2)22-17-7-5-4-6-16(17)19-18(22)14-21-10-8-20(9-11-21)12-13-25(3,23)24/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole?
2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole has a molecular weight of 364.52 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 77090480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).