tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

C20H26N4O3S — CID 167395449

IUPACtert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCN1CCc2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc2C1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)21-10-17(25)23-18-22-16(12-28-18)14-5-6-15-11-24(4)8-7-13(15)9-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,26)(H,22,23,25)
InChIKeyBPPZSYALPOHYOR-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 167395449) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID167395449
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
SMILESCN1CCc2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc2C1
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)21-10-17(25)23-18-22-16(12-28-18)14-5-6-15-11-24(4)8-7-13(15)9-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,26)(H,22,23,25)
InChIKeyBPPZSYALPOHYOR-UHFFFAOYSA-N
XLogP3.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate 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

tert-butyl N-[2-[[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154669134
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 22197615
tert-butyl N-[2-[[4-[1-methyl-3-(oxan-4-ylmethyl)-2-oxobenzimidazol-5-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 169085752
tert-butyl N-[2-[[4-[3-[(2R)-2-methylmorpholin-4-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 154667971
tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
CID 84560225
N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 4142849
tert-butyl N-[4-(6-methylnaphthalen-2-yl)-1,3-thiazol-2-yl]carbamate
CID 163770147
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22200140
3-acetamido-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 8780790
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate (CID 167395449) is tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is CN1CCc2cc(-c3csc(NC(=O)CNC(=O)OC(C)(C)C)n3)ccc2C1.
What is the InChIKey of tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is BPPZSYALPOHYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)21-10-17(25)23-18-22-16(12-28-18)14-5-6-15-11-24(4)8-7-13(15)9-14/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,21,26)(H,22,23,25).
What are the key properties of tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167395449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).