2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

C64H75BrN12O8S4 — CID 159827732

IUPAC2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)s2)CC1.CN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)s2)CC1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C27H32N4O3S.C22H24N4OS.C10H15N3O2S.C5H4BrNO2S/c1-27(2,3)34-26(33)29-22-11-10-20(19-8-6-5-7-9-19)16-21(22)17-23(32)24-18-28-25(35-24)31-14-12-30(4)13-15-31;1-25-9-11-26(12-10-25)22-24-15-21(28-22)20(27)14-18-13-17(7-8-19(18)23)16-5-3-2-4-6-16;1-12-3-5-13(6-4-12)10-11-7-8(16-10)9(14)15-2;1-9-4(8)3-2-7-5(6)10-3/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33);2-8,13,15H,9-12,14,23H2,1H3;7H,3-6H2,1-2H3;2H,1H3
InChIKeyNNBFVHGWTQIWGY-UHFFFAOYSA-N
MW1348.55 g/mol
LogP11.28
Rot. Bonds14

About 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate

2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 159827732) has the molecular formula C64H75BrN12O8S4 and a molecular weight of 1348.55 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID159827732
Molecular FormulaC64H75BrN12O8S4
Molecular Weight1348.55 g/mol
Exact Mass1346.39
IUPAC Name2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)s2)CC1.CN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)s2)CC1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C27H32N4O3S.C22H24N4OS.C10H15N3O2S.C5H4BrNO2S/c1-27(2,3)34-26(33)29-22-11-10-20(19-8-6-5-7-9-19)16-21(22)17-23(32)24-18-28-25(35-24)31-14-12-30(4)13-15-31;1-25-9-11-26(12-10-25)22-24-15-21(28-22)20(27)14-18-13-17(7-8-19(18)23)16-5-3-2-4-6-16;1-12-3-5-13(6-4-12)10-11-7-8(16-10)9(14)15-2;1-9-4(8)3-2-7-5(6)10-3/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33);2-8,13,15H,9-12,14,23H2,1H3;7H,3-6H2,1-2H3;2H,1H3
InChIKeyNNBFVHGWTQIWGY-UHFFFAOYSA-N
XLogP11.28
TPSA222.09 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.55
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate (CID 159827732) is 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is CN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)s2)CC1.CN1CCN(c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)s2)CC1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCN(C)CC2)s1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is NNBFVHGWTQIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S.C22H24N4OS.C10H15N3O2S.C5H4BrNO2S/c1-27(2,3)34-26(33)29-22-11-10-20(19-8-6-5-7-9-19)16-21(22)17-23(32)24-18-28-25(35-24)31-14-12-30(4)13-15-31;1-25-9-11-26(12-10-25)22-24-15-21(28-22)20(27)14-18-13-17(7-8-19(18)23)16-5-3-2-4-6-16;1-12-3-5-13(6-4-12)10-11-7-8(16-10)9(14)15-2;1-9-4(8)3-2-7-5(6)10-3/h5-11,16,18H,12-15,17H2,1-4H3,(H,29,33);2-8,13,15H,9-12,14,23H2,1H3;7H,3-6H2,1-2H3;2H,1H3.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate?
2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 1348.55 g/mol, XLogP of 11.28, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone;tert-butyl N-[2-[2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 159827732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).