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

C19H25ClN4OS — CID 164529489

IUPAC2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@@H]2N1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN4OS/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)13-26-19-21-16-3-1-2-4-17(16)22-19/h5-8,16-17H,1-4,9-13H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyGIPQSMWUAKNZLK-IRXDYDNUSA-N
MW392.96 g/mol
LogP2.99
Rot. Bonds3

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

2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 164529489) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID164529489
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@@H]2N1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H25ClN4OS/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)13-26-19-21-16-3-1-2-4-17(16)22-19/h5-8,16-17H,1-4,9-13H2,(H,21,22)/t16-,17-/m0/s1
InChIKeyGIPQSMWUAKNZLK-IRXDYDNUSA-N
XLogP2.99
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119843563
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopentylguanidine;hydroiodide
CID 119121156
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-cyclohexylguanidine
CID 111093138
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 6734032
(2R)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidine-2-carboxamide;dihydrochloride
CID 119871472
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone (CID 164529489) is 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is O=C(CSC1=N[C@H]2CCCC[C@@H]2N1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is GIPQSMWUAKNZLK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)13-26-19-21-16-3-1-2-4-17(16)22-19/h5-8,16-17H,1-4,9-13H2,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone?
2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 392.96 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 164529489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).