3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea

C48H45F3N6O3S2 — CID 162592764

IUPAC3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
SMILESCC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(-c2cccc(N3C=CSC3=C3C=C(CN4C(=O)N(c5ccc(OC(F)(F)F)cc5)CC4(C)C)C=CC3)c2)cc1
InChIInChI=1S/C48H45F3N6O3S2/c1-32(2)55(29-33-8-5-11-37(26-33)43-52-22-24-61-43)45(58)53-39-16-14-35(15-17-39)36-10-7-13-41(28-36)54-23-25-62-44(54)38-12-6-9-34(27-38)30-57-46(59)56(31-47(57,3)4)40-18-20-42(21-19-40)60-48(49,50)51/h5-11,13-28,32H,12,29-31H2,1-4H3,(H,53,58)
InChIKeyNIINKGYMRYFHFX-UHFFFAOYSA-N
MW875.06 g/mol
LogP12.66
Rot. Bonds11

About 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea

3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (PubChem CID 162592764) has the molecular formula C48H45F3N6O3S2 and a molecular weight of 875.06 g/mol. Its IUPAC name is 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
PubChem CID162592764
Molecular FormulaC48H45F3N6O3S2
Molecular Weight875.06 g/mol
Exact Mass874.29
IUPAC Name3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
SMILESCC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(-c2cccc(N3C=CSC3=C3C=C(CN4C(=O)N(c5ccc(OC(F)(F)F)cc5)CC4(C)C)C=CC3)c2)cc1
InChIInChI=1S/C48H45F3N6O3S2/c1-32(2)55(29-33-8-5-11-37(26-33)43-52-22-24-61-43)45(58)53-39-16-14-35(15-17-39)36-10-7-13-41(28-36)54-23-25-62-44(54)38-12-6-9-34(27-38)30-57-46(59)56(31-47(57,3)4)40-18-20-42(21-19-40)60-48(49,50)51/h5-11,13-28,32H,12,29-31H2,1-4H3,(H,53,58)
InChIKeyNIINKGYMRYFHFX-UHFFFAOYSA-N
XLogP12.66
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.06
LogP ≤ 512.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-[2-[3-[[[4-(dimethylsulfamoyl)phenyl]carbamoyl-propan-2-ylamino]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]-5-(4-fluoro-2-pyridinyl)phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 162592760
1-propan-2-yl-1-[[3-[4-[2-[4-[[propan-2-yl-[[3-(1,3-thiazol-2-yl)phenyl]methyl]carbamoyl]amino]phenyl]propyl]-1,3-thiazol-2-yl]phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162592763
3-(4-bromophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90015026
3-(3,5-dichlorophenyl)-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014455
1-[[3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-1-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]urea
CID 90014582
ethyl 2-[3-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenyl]-1,3-oxazole-4-carboxylate
CID 118073326
3-[4-(2-fluorobut-3-en-2-yloxy)phenyl]-1-[[3-(6-methoxyquinolin-3-yl)phenyl]methyl]-1-propan-2-ylurea
CID 123432033
5-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 170752801
1-(4-methylphenyl)-3-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 90014523
N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]ethanimidamide
CID 123946042
N'-methyl-N-propan-2-yl-N-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanimidamide
CID 123278346
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 87035840

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?
The IUPAC name of 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea (CID 162592764) is 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea.
What is the SMILES notation for 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?
The canonical SMILES for 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(-c2cccc(N3C=CSC3=C3C=C(CN4C(=O)N(c5ccc(OC(F)(F)F)cc5)CC4(C)C)C=CC3)c2)cc1.
What is the InChIKey of 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?
The InChIKey is NIINKGYMRYFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F3N6O3S2/c1-32(2)55(29-33-8-5-11-37(26-33)43-52-22-24-61-43)45(58)53-39-16-14-35(15-17-39)36-10-7-13-41(28-36)54-23-25-62-44(54)38-12-6-9-34(27-38)30-57-46(59)56(31-47(57,3)4)40-18-20-42(21-19-40)60-48(49,50)51/h5-11,13-28,32H,12,29-31H2,1-4H3,(H,53,58).
What are the key properties of 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea?
3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea has a molecular weight of 875.06 g/mol, XLogP of 12.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[3-[[5,5-dimethyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]cyclohexa-2,4-dien-1-ylidene]-1,3-thiazol-3-yl]phenyl]phenyl]-1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]urea is sourced from PubChem (CID 162592764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).