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

C17H20N4OS — CID 94589806

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ncccn2)n1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H20N4OS/c22-17(21-10-3-6-12-5-1-2-7-14(12)21)13-11-23-16(20-13)15-18-8-4-9-19-15/h4,8-9,11-12,14H,1-3,5-7,10H2/t12-,14-/m0/s1
InChIKeyPZHKDQABHGQEIX-JSGCOSHPSA-N
MW328.44 g/mol
LogP3.39
Rot. Bonds2

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

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 94589806) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID94589806
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ncccn2)n1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H20N4OS/c22-17(21-10-3-6-12-5-1-2-7-14(12)21)13-11-23-16(20-13)15-18-8-4-9-19-15/h4,8-9,11-12,14H,1-3,5-7,10H2/t12-,14-/m0/s1
InChIKeyPZHKDQABHGQEIX-JSGCOSHPSA-N
XLogP3.39
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 126789127
[(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-cyclopentylpyrrolidin-1-yl)-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 87032302
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 124689404
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(2-methylsulfanylphenyl)-1,3-thiazol-4-yl]methanone
CID 58924892
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 94637457
[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 95603823
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
(3-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 104742142
[(2S)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215370
[(2R)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215368
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

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (CID 94589806) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ncccn2)n1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is PZHKDQABHGQEIX-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17(21-10-3-6-12-5-1-2-7-14(12)21)13-11-23-16(20-13)15-18-8-4-9-19-15/h4,8-9,11-12,14H,1-3,5-7,10H2/t12-,14-/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 328.44 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 94589806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).