4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one

C13H20N4O2S — CID 164529475

IUPAC4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSC2=N[C@H]3CCCC[C@@H]3N2)CCN1
InChIInChI=1S/C13H20N4O2S/c18-11-7-17(6-5-14-11)12(19)8-20-13-15-9-3-1-2-4-10(9)16-13/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10-/m0/s1
InChIKeyLEDGIUYBVZXZBM-UWVGGRQHSA-N
MW296.40 g/mol
LogP-0.05
Rot. Bonds2

About 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one

4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one (PubChem CID 164529475) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one
PubChem CID164529475
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSC2=N[C@H]3CCCC[C@@H]3N2)CCN1
InChIInChI=1S/C13H20N4O2S/c18-11-7-17(6-5-14-11)12(19)8-20-13-15-9-3-1-2-4-10(9)16-13/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10-/m0/s1
InChIKeyLEDGIUYBVZXZBM-UWVGGRQHSA-N
XLogP-0.05
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one with MolForge

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Related Compounds

2-(7,9-Diazabicyclo[4.3.0]non-7-en-8-ylthio)-1-morpholin-4-ylethan-1-one
CID 2926824
Acetamide, N-[3,4,5,6-tetrahydro-4,6-dioxo-2-[2-oxo-2-(1-piperidyl)ethylthio]-5-pyrimidinyl]-
CID 558452
2-[(3a,4,5,6,7,7a-Hexahydro-1H-benzimidazol-2-yl)thio]-1-(4-morpholinyl)-ethanone Hydrochloride
CID 2926823
2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 804941
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 177977622
N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
CID 672506
N-[(5R)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
CID 672507
2-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 804940
2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 804942
N-cyclohexyl-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetamide
CID 1711684
6-(Cyclohexylamino)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
CID 20477425
2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-thiomorpholin-4-ylethanone
CID 164529405

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one (CID 164529475) is 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one is O=C1CN(C(=O)CSC2=N[C@H]3CCCC[C@@H]3N2)CCN1.
What is the InChIKey of 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one?
The InChIKey is LEDGIUYBVZXZBM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N4O2S/c18-11-7-17(6-5-14-11)12(19)8-20-13-15-9-3-1-2-4-10(9)16-13/h9-10H,1-8H2,(H,14,18)(H,15,16)/t9-,10-/m0/s1.
What are the key properties of 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one?
4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one has a molecular weight of 296.40 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 164529475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).