tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

C20H26ClN3O2S — CID 168581213

IUPACtert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(NCc3cnc(Cl)s3)ccc2C(C)(C)C1
InChIInChI=1S/C20H26ClN3O2S/c1-19(2,3)26-18(25)24-11-13-8-14(6-7-16(13)20(4,5)12-24)22-9-15-10-23-17(21)27-15/h6-8,10,22H,9,11-12H2,1-5H3
InChIKeyRCGFOJYISFTHLI-UHFFFAOYSA-N
MW407.97 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 168581213) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID168581213
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Nametert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(NCc3cnc(Cl)s3)ccc2C(C)(C)C1
InChIInChI=1S/C20H26ClN3O2S/c1-19(2,3)26-18(25)24-11-13-8-14(6-7-16(13)20(4,5)12-24)22-9-15-10-23-17(21)27-15/h6-8,10,22H,9,11-12H2,1-5H3
InChIKeyRCGFOJYISFTHLI-UHFFFAOYSA-N
XLogP5.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate (CID 168581213) is tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(NCc3cnc(Cl)s3)ccc2C(C)(C)C1.
What is the InChIKey of tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is RCGFOJYISFTHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-19(2,3)26-18(25)24-11-13-8-14(6-7-16(13)20(4,5)12-24)22-9-15-10-23-17(21)27-15/h6-8,10,22H,9,11-12H2,1-5H3.
What are the key properties of tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 407.97 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 168581213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).