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

C18H28N2OS — CID 100898365

IUPAC[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N2OS/c1-11(2)17-19-13(4)16(22-17)18(21)20-10-9-12(3)14-7-5-6-8-15(14)20/h11-12,14-15H,5-10H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyNTWAQBGTIRPLSJ-AEGPPILISA-N
MW320.50 g/mol
LogP4.62
Rot. Bonds2

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

[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 100898365) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID100898365
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N2OS/c1-11(2)17-19-13(4)16(22-17)18(21)20-10-9-12(3)14-7-5-6-8-15(14)20/h11-12,14-15H,5-10H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyNTWAQBGTIRPLSJ-AEGPPILISA-N
XLogP4.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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4-(difluoromethyl)-2-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
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4-(fluoromethyl)-2-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
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2-butyl-4-methyl-N-[(1-propylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone (CID 100898365) is [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(C(C)C)sc1C(=O)N1CC[C@H](C)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is NTWAQBGTIRPLSJ-AEGPPILISA-N. The full InChI is InChI=1S/C18H28N2OS/c1-11(2)17-19-13(4)16(22-17)18(21)20-10-9-12(3)14-7-5-6-8-15(14)20/h11-12,14-15H,5-10H2,1-4H3/t12-,14-,15+/m0/s1.
What are the key properties of [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone?
[(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 320.50 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 100898365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).