N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide

C51H62BrN7O3S2 — CID 157058089

IUPACN-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)NCC(C)(C)C)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C
InChIInChI=1S/C28H36N4OS.C23H25N3O2S.BrH/c1-8-32(7)18-30-24-14-19(2)23(13-20(24)3)15-26-31-25(16-34-26)21-9-11-22(12-10-21)27(33)29-17-28(4,5)6;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h9-14,16,18H,8,15,17H2,1-7H3,(H,29,33);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b30-18+;24-14+;
InChIKeyOUSVZBSXNJCWDT-XMBUSKNISA-N
MW965.14 g/mol
LogP12.31
Rot. Bonds15

About N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide

N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide (PubChem CID 157058089) has the molecular formula C51H62BrN7O3S2 and a molecular weight of 965.14 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
PubChem CID157058089
Molecular FormulaC51H62BrN7O3S2
Molecular Weight965.14 g/mol
Exact Mass963.35
IUPAC NameN-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide
SMILESBr.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)NCC(C)(C)C)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C
InChIInChI=1S/C28H36N4OS.C23H25N3O2S.BrH/c1-8-32(7)18-30-24-14-19(2)23(13-20(24)3)15-26-31-25(16-34-26)21-9-11-22(12-10-21)27(33)29-17-28(4,5)6;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h9-14,16,18H,8,15,17H2,1-7H3,(H,29,33);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b30-18+;24-14+;
InChIKeyOUSVZBSXNJCWDT-XMBUSKNISA-N
XLogP12.31
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.14
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide (CID 157058089) is N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide is Br.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)NCC(C)(C)C)cc3)cs2)cc1C.CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C(=O)O)cc3)cs2)cc1C.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
The InChIKey is OUSVZBSXNJCWDT-XMBUSKNISA-N. The full InChI is InChI=1S/C28H36N4OS.C23H25N3O2S.BrH/c1-8-32(7)18-30-24-14-19(2)23(13-20(24)3)15-26-31-25(16-34-26)21-9-11-22(12-10-21)27(33)29-17-28(4,5)6;1-5-26(4)14-24-20-11-15(2)19(10-16(20)3)12-22-25-21(13-29-22)17-6-8-18(9-7-17)23(27)28;/h9-14,16,18H,8,15,17H2,1-7H3,(H,29,33);6-11,13-14H,5,12H2,1-4H3,(H,27,28);1H/b30-18+;24-14+;.
What are the key properties of N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide?
N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide has a molecular weight of 965.14 g/mol, XLogP of 12.31, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzamide;4-[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]benzoic acid;hydrobromide is sourced from PubChem (CID 157058089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).