2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C19H27N3O2S — CID 91609770

IUPAC2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NC1N=CCS1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21
InChIInChI=1S/C19H27N3O2S/c23-17(21-19-20-10-12-25-19)15-8-4-5-13-9-11-22(18(24)16(13)15)14-6-2-1-3-7-14/h4-5,10,13-16,19H,1-3,6-9,11-12H2,(H,21,23)
InChIKeyFUAWLHZBQPUNSZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.58
Rot. Bonds3

About 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 91609770) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID91609770
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NC1N=CCS1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21
InChIInChI=1S/C19H27N3O2S/c23-17(21-19-20-10-12-25-19)15-8-4-5-13-9-11-22(18(24)16(13)15)14-6-2-1-3-7-14/h4-5,10,13-16,19H,1-3,6-9,11-12H2,(H,21,23)
InChIKeyFUAWLHZBQPUNSZ-UHFFFAOYSA-N
XLogP2.58
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide with MolForge

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Related Compounds

(4aR,8S,8aR)-2-cyclohexyl-N-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255739
cyclohexyl (4aR,8S,8aR)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 45254339
cyclohexyl (8S)-2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839815
(3-chlorophenyl) 2-cyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 75103726
(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255930
cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
(3S)-1-cyclohexyl-3-methylpyrrolidin-2-one
CID 143051215
1-cycloheptyl-3-methylpyrrolidin-2-one
CID 91284364
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
(3S)-3-bromo-1-cyclohexylpyrrolidin-2-one
CID 124508773
(4aS,8R,8aS)-N-(1-adamantyl)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
CID 59529019
5-bromo-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
CID 146107608

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 91609770) is 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is O=C(NC1N=CCS1)C1CC=CC2CCN(C3CCCCC3)C(=O)C21.
What is the InChIKey of 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is FUAWLHZBQPUNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c23-17(21-19-20-10-12-25-19)15-8-4-5-13-9-11-22(18(24)16(13)15)14-6-2-1-3-7-14/h4-5,10,13-16,19H,1-3,6-9,11-12H2,(H,21,23).
What are the key properties of 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(2,5-dihydro-1,3-thiazol-2-yl)-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 91609770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).