tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate

C19H25N3O2S — CID 118297247

IUPACtert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)21-12-16(17-20-9-11-25-17)22-10-8-14-6-4-5-7-15(14)13-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3,(H,21,23)
InChIKeyMBAADKLKFDYWJJ-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate

tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate (PubChem CID 118297247) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
PubChem CID118297247
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nametert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1nccs1)N1CCc2ccccc2C1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)21-12-16(17-20-9-11-25-17)22-10-8-14-6-4-5-7-15(14)13-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3,(H,21,23)
InChIKeyMBAADKLKFDYWJJ-UHFFFAOYSA-N
XLogP3.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate (CID 118297247) is tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1nccs1)N1CCc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate?
The InChIKey is MBAADKLKFDYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)21-12-16(17-20-9-11-25-17)22-10-8-14-6-4-5-7-15(14)13-22/h4-7,9,11,16H,8,10,12-13H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate has a molecular weight of 359.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 118297247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).