tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride

C54H64ClN15O5S2 — CID 159392297

IUPACtert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([NH+]=C(N)N)C1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.[C-]#[N+]c1cccc(-c2nc3sccn3c2C(=O)C=CN(C)C)c1.[Cl-]
InChIInChI=1S/C26H27N7O2S.C17H14N4OS.C11H22N4O2.ClH/c1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4;1-18-13-6-4-5-12(11-13)15-16(14(22)7-8-20(2)3)21-9-10-23-17(21)19-15;1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);4-11H,2-3H3;8H,4-7H2,1-3H3,(H4,12,13,14);1H/t19-;;8-;/m1.1./s1
InChIKeyUCSRSVYRBRLHKY-NDORRTMSSA-N
MW1102.79 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride

tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride (PubChem CID 159392297) has the molecular formula C54H64ClN15O5S2 and a molecular weight of 1102.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride
PubChem CID159392297
Molecular FormulaC54H64ClN15O5S2
Molecular Weight1102.79 g/mol
Exact Mass1101.43
IUPAC Nametert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([NH+]=C(N)N)C1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.[C-]#[N+]c1cccc(-c2nc3sccn3c2C(=O)C=CN(C)C)c1.[Cl-]
InChIInChI=1S/C26H27N7O2S.C17H14N4OS.C11H22N4O2.ClH/c1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4;1-18-13-6-4-5-12(11-13)15-16(14(22)7-8-20(2)3)21-9-10-23-17(21)19-15;1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);4-11H,2-3H3;8H,4-7H2,1-3H3,(H4,12,13,14);1H/t19-;;8-;/m1.1./s1
InChIKeyUCSRSVYRBRLHKY-NDORRTMSSA-N
XLogP5.50
TPSA226.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.79
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid[(1s,2s,5r)-3-(2-methyl-4-phenyl-pyrimidine-5-carbonyl)-3-aza-bicyclo[3.1.0]hex-2-ylmethyl]-amide
CID 25183568
6-Methyl-imidazo[2,1-b]thiazole-5-carboxylic acid[(1s,2s,5r)-3-(2-phenyl-[1,6]naphthyridine-3-carbonyl)-3-aza-bicyclo[3.1.0]hex-2-ylmethyl]-amide
CID 25183715
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005473
N-(3-imidazol-1-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
CID 67005579
N-[3-[5-[2-[3-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67005628
N-[3-[5-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67005710
N-methyl-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 67006014
3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 67006127
3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 67006132
N-[3-[5-[2-[3-(4-ethylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 67006152
N-[3-[5-[2-[4-(4-ethyl-2-oxopiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006437
6-methyl-imidazo[2,1-b]thiazole-5-carboxylic acid [(1S,3S,5S)-2-(2-methyl-4-phenyl-pyrimidine-5-carbonyl)-2-aza-bicyclo[3.1.0]hex-3-ylmethyl]-amide
CID 67081352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride?
The IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride (CID 159392297) is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride.
What is the SMILES notation for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride?
The canonical SMILES for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride is CC(C)(C)OC(=O)N1CCC[C@@H]([NH+]=C(N)N)C1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.[C-]#[N+]c1cccc(-c2nc3sccn3c2C(=O)C=CN(C)C)c1.[Cl-].
What is the InChIKey of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride?
The InChIKey is UCSRSVYRBRLHKY-NDORRTMSSA-N. The full InChI is InChI=1S/C26H27N7O2S.C17H14N4OS.C11H22N4O2.ClH/c1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4;1-18-13-6-4-5-12(11-13)15-16(14(22)7-8-20(2)3)21-9-10-23-17(21)19-15;1-11(2,3)17-10(16)15-6-4-5-8(7-15)14-9(12)13;/h5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);4-11H,2-3H3;8H,4-7H2,1-3H3,(H4,12,13,14);1H/t19-;;8-;/m1.1./s1.
What are the key properties of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride?
tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride has a molecular weight of 1102.79 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;diaminomethylidene-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]azanium;3-(dimethylamino)-1-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one;chloride is sourced from PubChem (CID 159392297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).