4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C46H51N7OS2 — CID 159531025

IUPAC4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C#N)cc3)cs2)cc1C.Cc1cc(Cc2nc(-c3ccc(C(=O)NC(C)(C)C)cc3)cs2)c(C)cc1N
InChIInChI=1S/C23H24N4S.C23H27N3OS/c1-5-27(4)15-25-21-11-16(2)20(10-17(21)3)12-23-26-22(14-28-23)19-8-6-18(13-24)7-9-19;1-14-11-19(24)15(2)10-18(14)12-21-25-20(13-28-21)16-6-8-17(9-7-16)22(27)26-23(3,4)5/h6-11,14-15H,5,12H2,1-4H3;6-11,13H,12,24H2,1-5H3,(H,26,27)/b25-15+;
InChIKeyMCZOGXOCBNTEAP-BUWMAIPZSA-N
MW782.10 g/mol
LogP10.63
Rot. Bonds10

About 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 159531025) has the molecular formula C46H51N7OS2 and a molecular weight of 782.10 g/mol. Its IUPAC name is 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound Name4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID159531025
Molecular FormulaC46H51N7OS2
Molecular Weight782.10 g/mol
Exact Mass781.36
IUPAC Name4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C#N)cc3)cs2)cc1C.Cc1cc(Cc2nc(-c3ccc(C(=O)NC(C)(C)C)cc3)cs2)c(C)cc1N
InChIInChI=1S/C23H24N4S.C23H27N3OS/c1-5-27(4)15-25-21-11-16(2)20(10-17(21)3)12-23-26-22(14-28-23)19-8-6-18(13-24)7-9-19;1-14-11-19(24)15(2)10-18(14)12-21-25-20(13-28-21)16-6-8-17(9-7-16)22(27)26-23(3,4)5/h6-11,14-15H,5,12H2,1-4H3;6-11,13H,12,24H2,1-5H3,(H,26,27)/b25-15+;
InChIKeyMCZOGXOCBNTEAP-BUWMAIPZSA-N
XLogP10.63
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.10
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide 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 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 159531025) is 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C#N)cc3)cs2)cc1C.Cc1cc(Cc2nc(-c3ccc(C(=O)NC(C)(C)C)cc3)cs2)c(C)cc1N.
What is the InChIKey of 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is MCZOGXOCBNTEAP-BUWMAIPZSA-N. The full InChI is InChI=1S/C23H24N4S.C23H27N3OS/c1-5-27(4)15-25-21-11-16(2)20(10-17(21)3)12-23-26-22(14-28-23)19-8-6-18(13-24)7-9-19;1-14-11-19(24)15(2)10-18(14)12-21-25-20(13-28-21)16-6-8-17(9-7-16)22(27)26-23(3,4)5/h6-11,14-15H,5,12H2,1-4H3;6-11,13H,12,24H2,1-5H3,(H,26,27)/b25-15+;.
What are the key properties of 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 782.10 g/mol, XLogP of 10.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-N-tert-butylbenzamide;N'-[4-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 159531025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).