1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C19H25N3OS — CID 9198117

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)[nH]c2c1
InChIInChI=1S/C19H25N3OS/c1-13-8-9-15-16(11-13)21-19(20-15)24-12-18(23)22-10-4-6-14-5-2-3-7-17(14)22/h8-9,11,14,17H,2-7,10,12H2,1H3,(H,20,21)/t14-,17-/m0/s1
InChIKeyFEHJLKZNTGPVFW-YOEHRIQHSA-N
MW343.50 g/mol
LogP4.14
Rot. Bonds3

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 9198117) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID9198117
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)[nH]c2c1
InChIInChI=1S/C19H25N3OS/c1-13-8-9-15-16(11-13)21-19(20-15)24-12-18(23)22-10-4-6-14-5-2-3-7-17(14)22/h8-9,11,14,17H,2-7,10,12H2,1H3,(H,20,21)/t14-,17-/m0/s1
InChIKeyFEHJLKZNTGPVFW-YOEHRIQHSA-N
XLogP4.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

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2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
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ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
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(4S)-4-methyl-5-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 9198117) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)[nH]c2c1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is FEHJLKZNTGPVFW-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-13-8-9-15-16(11-13)21-19(20-15)24-12-18(23)22-10-4-6-14-5-2-3-7-17(14)22/h8-9,11,14,17H,2-7,10,12H2,1H3,(H,20,21)/t14-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 343.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 9198117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).