2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C14H24N4OS — CID 164529412

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2=NC3CCCCC3N2)CC1
InChIInChI=1S/C14H24N4OS/c1-17-6-8-18(9-7-17)13(19)10-20-14-15-11-4-2-3-5-12(11)16-14/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyWLBODJIILYQYNM-UHFFFAOYSA-N
MW296.44 g/mol
LogP0.76
Rot. Bonds2

About 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 164529412) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID164529412
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSC2=NC3CCCCC3N2)CC1
InChIInChI=1S/C14H24N4OS/c1-17-6-8-18(9-7-17)13(19)10-20-14-15-11-4-2-3-5-12(11)16-14/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyWLBODJIILYQYNM-UHFFFAOYSA-N
XLogP0.76
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 164529412) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSC2=NC3CCCCC3N2)CC1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WLBODJIILYQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-17-6-8-18(9-7-17)13(19)10-20-14-15-11-4-2-3-5-12(11)16-14/h11-12H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 296.44 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 164529412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).