1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H28N4OS — CID 8806055

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H28N4OS/c27-20(25-14-6-8-16-7-4-5-11-19(16)25)15-28-22-23-21(17-12-13-17)26(24-22)18-9-2-1-3-10-18/h1-3,9-10,16-17,19H,4-8,11-15H2/t16-,19-/m1/s1
InChIKeySNRZSZVXLQIWQC-VQIMIIECSA-N
MW396.56 g/mol
LogP4.42
Rot. Bonds5

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8806055) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8806055
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H28N4OS/c27-20(25-14-6-8-16-7-4-5-11-19(16)25)15-28-22-23-21(17-12-13-17)26(24-22)18-9-2-1-3-10-18/h1-3,9-10,16-17,19H,4-8,11-15H2/t16-,19-/m1/s1
InChIKeySNRZSZVXLQIWQC-VQIMIIECSA-N
XLogP4.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
1-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 4814246
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7996295
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 4814580
(4S)-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41252413
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
ethyl N-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 8014391
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8806055) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SNRZSZVXLQIWQC-VQIMIIECSA-N. The full InChI is InChI=1S/C22H28N4OS/c27-20(25-14-6-8-16-7-4-5-11-19(16)25)15-28-22-23-21(17-12-13-17)26(24-22)18-9-2-1-3-10-18/h1-3,9-10,16-17,19H,4-8,11-15H2/t16-,19-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 396.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).