1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone

C21H22N2O2S — CID 68683050

IUPAC1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1nc(C(=O)N2CCC3CCCC=C3C2)cs1
InChIInChI=1S/C21H22N2O2S/c1-14(24)17-8-4-5-9-18(17)20-22-19(13-26-20)21(25)23-11-10-15-6-2-3-7-16(15)12-23/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3
InChIKeyTXGSFEAUZCDQNO-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.59
Rot. Bonds3

About 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone

1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone (PubChem CID 68683050) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
PubChem CID68683050
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1nc(C(=O)N2CCC3CCCC=C3C2)cs1
InChIInChI=1S/C21H22N2O2S/c1-14(24)17-8-4-5-9-18(17)20-22-19(13-26-20)21(25)23-11-10-15-6-2-3-7-16(15)12-23/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3
InChIKeyTXGSFEAUZCDQNO-UHFFFAOYSA-N
XLogP4.59
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-cyclohexylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
CID 58924830
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-[2-(hydroxymethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 174558780
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166599
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 69267168
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119412889
1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154743864
[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575758
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 66794856
N-[1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-2-fluorobenzamide
CID 86883401
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone (CID 68683050) is 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone is CC(=O)c1ccccc1-c1nc(C(=O)N2CCC3CCCC=C3C2)cs1.
What is the InChIKey of 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone?
The InChIKey is TXGSFEAUZCDQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14(24)17-8-4-5-9-18(17)20-22-19(13-26-20)21(25)23-11-10-15-6-2-3-7-16(15)12-23/h4-5,7-9,13,15H,2-3,6,10-12H2,1H3.
What are the key properties of 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone?
1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone is sourced from PubChem (CID 68683050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).