tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

C124H133N16O10S5- — CID 167552435

About tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid

tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 167552435) has the molecular formula C124H133N16O10S5- and a molecular weight of 2168.87 g/mol. Its IUPAC name is tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
• PubChem CID: 167552435
• Molecular Formula: C124H133N16O10S5-
• Molecular Weight: 2168.87 g/mol
• Exact Mass: 2166.91
• IUPAC Name: tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
• SMILES: CN(C(=O)OC(C)(C)C)C1CC(N)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)CC4CC(N(C)C(=O)OC(C)(C)C)C4)ccc23)c1.Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c1.[2H-]
• InChI: InChI=1S/C28H31N3O3S.3C23H23N3OS.C17H12N2O2S.C10H20N2O2.H/c1-17-7-6-8-19(11-17)22-16-31-23-10-9-20(15-25(23)35-26(31)29-22)24(32)14-18-12-21(13-18)30(5)27(33)34-28(2,3)4;3*1-14-4-3-5-16(8-14)19-13-26-20-7-6-17(12-22(20)28-23(26)25-19)21(27)11-15-9-18(10-15)24-2;1-10-3-2-4-11(7-10)13-9-19-14-6-5-12(16(20)21)8-15(14)22-17(19)18-13;1-10(2,3)14-9(13)12(4)8-5-7(11)6-8;/h6-11,15-16,18,21H,12-14H2,1-5H3;3*3-8,12-13,15,18,24H,9-11H2,1-2H3;2-9H,1H3,(H,20,21);7-8H,5-6,11H2,1-4H3;/q;;;;;;-1/i;;;;;;1+1
• InChIKey: COSHDAUYEZJJAW-KTTJZPQESA-N
• XLogP: 27.71
• TPSA: 313.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.87
LogP ≤ 5	27.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?

The IUPAC name of tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 167552435) is tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

What is the SMILES notation for tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?

The canonical SMILES for tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CC(N)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.CNC1CC(CC(=O)c2ccc3c(c2)sc2nc(-c4cccc(C)c4)cn23)C1.Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)CC4CC(N(C)C(=O)OC(C)(C)C)C4)ccc23)c1.Cc1cccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c1.[2H-].

What is the InChIKey of tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?

The InChIKey is COSHDAUYEZJJAW-KTTJZPQESA-N. The full InChI is InChI=1S/C28H31N3O3S.3C23H23N3OS.C17H12N2O2S.C10H20N2O2.H/c1-17-7-6-8-19(11-17)22-16-31-23-10-9-20(15-25(23)35-26(31)29-22)24(32)14-18-12-21(13-18)30(5)27(33)34-28(2,3)4;3*1-14-4-3-5-16(8-14)19-13-26-20-7-6-17(12-22(20)28-23(26)25-19)21(27)11-15-9-18(10-15)24-2;1-10-3-2-4-11(7-10)13-9-19-14-6-5-12(16(20)21)8-15(14)22-17(19)18-13;1-10(2,3)14-9(13)12(4)8-5-7(11)6-8;/h6-11,15-16,18,21H,12-14H2,1-5H3;3*3-8,12-13,15,18,24H,9-11H2,1-2H3;2-9H,1H3,(H,20,21);7-8H,5-6,11H2,1-4H3;/q;;;;;;-1/i;;;;;;1+1.

What are the key properties of tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?

tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 2168.87 g/mol, XLogP of 27.71, 23 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-aminocyclobutyl)-N-methylcarbamate;tert-butyl N-methyl-N-[3-[2-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-2-oxoethyl]cyclobutyl]carbamate;deuteride;tris(2-[3-(methylamino)cyclobutyl]-1-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]ethanone);2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 167552435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).