3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone

C20H24N2OS — CID 56800558

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1csc(-c2ccc(C(=O)N3CCCC4CCCCC43)cc2)n1
InChIInChI=1S/C20H24N2OS/c1-14-13-24-19(21-14)16-8-10-17(11-9-16)20(23)22-12-4-6-15-5-2-3-7-18(15)22/h8-11,13,15,18H,2-7,12H2,1H3
InChIKeyQSBIJYSONPMEBP-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.91
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 56800558) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
PubChem CID56800558
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
SMILESCc1csc(-c2ccc(C(=O)N3CCCC4CCCCC43)cc2)n1
InChIInChI=1S/C20H24N2OS/c1-14-13-24-19(21-14)16-8-10-17(11-9-16)20(23)22-12-4-6-15-5-2-3-7-18(15)22/h8-11,13,15,18H,2-7,12H2,1H3
InChIKeyQSBIJYSONPMEBP-UHFFFAOYSA-N
XLogP4.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]piperidine-2-carboxylic acid
CID 122142819
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
(2,5-dimethylpiperidin-1-yl)-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 75423131
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695823
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 95350854
(3S)-4-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153602
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone (CID 56800558) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone is Cc1csc(-c2ccc(C(=O)N3CCCC4CCCCC43)cc2)n1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is QSBIJYSONPMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14-13-24-19(21-14)16-8-10-17(11-9-16)20(23)22-12-4-6-15-5-2-3-7-18(15)22/h8-11,13,15,18H,2-7,12H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 340.49 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 56800558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).