[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H19N3OS — CID 120631607

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2CCN1C(=O)c1csc(CCN)n1
InChIInChI=1S/C16H19N3OS/c1-11-13-5-3-2-4-12(13)7-9-19(11)16(20)14-10-21-15(18-14)6-8-17/h2-5,10-11H,6-9,17H2,1H3
InChIKeyQCBFFKHGERXFDT-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.40
Rot. Bonds3

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 120631607) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID120631607
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2CCN1C(=O)c1csc(CCN)n1
InChIInChI=1S/C16H19N3OS/c1-11-13-5-3-2-4-12(13)7-9-19(11)16(20)14-10-21-15(18-14)6-8-17/h2-5,10-11H,6-9,17H2,1H3
InChIKeyQCBFFKHGERXFDT-UHFFFAOYSA-N
XLogP2.40
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;hydrochloride
CID 119694088
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
CID 120647327
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 124515126
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
CID 124515136
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 120627587
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120624999
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134
2-(2-aminoethyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-4-carboxamide
CID 107221881
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 120631607) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2ccccc2CCN1C(=O)c1csc(CCN)n1.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is QCBFFKHGERXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-13-5-3-2-4-12(13)7-9-19(11)16(20)14-10-21-15(18-14)6-8-17/h2-5,10-11H,6-9,17H2,1H3.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 301.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 120631607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).