ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate

C16H19N3O2S — CID 167784290

IUPACethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(CN2Cc3ccccc3C(N)C2)s1
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)15-18-7-12(22-15)9-19-8-11-5-3-4-6-13(11)14(17)10-19/h3-7,14H,2,8-10,17H2,1H3
InChIKeyFFNQDCMYNGUZAE-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.34
Rot. Bonds4

About ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate

ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate (PubChem CID 167784290) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate
PubChem CID167784290
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(CN2Cc3ccccc3C(N)C2)s1
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)15-18-7-12(22-15)9-19-8-11-5-3-4-6-13(11)14(17)10-19/h3-7,14H,2,8-10,17H2,1H3
InChIKeyFFNQDCMYNGUZAE-UHFFFAOYSA-N
XLogP2.34
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71998735
CID 71998735
CID 97573852
CID 97573852
CID 97573853
CID 97573853
CID 121854936
CID 121854936
CID 66610149
CID 66610149
CID 68806937
CID 68806937
CID 69447751
CID 69447751
CID 69594433
CID 69594433
CID 89877741
CID 89877741
CID 118297299
CID 118297299
CID 121438047
CID 121438047
CID 124183604
CID 124183604

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate (CID 167784290) is ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1ncc(CN2Cc3ccccc3C(N)C2)s1.
What is the InChIKey of ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is FFNQDCMYNGUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-16(20)15-18-7-12(22-15)9-19-8-11-5-3-4-6-13(11)14(17)10-19/h3-7,14H,2,8-10,17H2,1H3.
What are the key properties of ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate?
ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 167784290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).