N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide

C25H32F3N3O2S2 — CID 68621779

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2CN2CCSCC2)s1
InChIInChI=1S/C25H32F3N3O2S2/c1-24(2,3)21-16-31(15-19-5-4-10-33-19)23(35-21)29-22(32)20-13-18(25(26,27)28)7-6-17(20)14-30-8-11-34-12-9-30/h6-7,13,16,19H,4-5,8-12,14-15H2,1-3H3/b29-23+/t19-/m1/s1
InChIKeyYOGDBTNPZHNBJM-IFANXRLKSA-N
MW527.68 g/mol
LogP5.33
Rot. Bonds5

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide (PubChem CID 68621779) has the molecular formula C25H32F3N3O2S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
PubChem CID68621779
Molecular FormulaC25H32F3N3O2S2
Molecular Weight527.68 g/mol
Exact Mass527.19
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2CN2CCSCC2)s1
InChIInChI=1S/C25H32F3N3O2S2/c1-24(2,3)21-16-31(15-19-5-4-10-33-19)23(35-21)29-22(32)20-13-18(25(26,27)28)7-6-17(20)14-30-8-11-34-12-9-30/h6-7,13,16,19H,4-5,8-12,14-15H2,1-3H3/b29-23+/t19-/m1/s1
InChIKeyYOGDBTNPZHNBJM-IFANXRLKSA-N
XLogP5.33
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide 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 N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide (CID 68621779) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide is CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2CN2CCSCC2)s1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide?
The InChIKey is YOGDBTNPZHNBJM-IFANXRLKSA-N. The full InChI is InChI=1S/C25H32F3N3O2S2/c1-24(2,3)21-16-31(15-19-5-4-10-33-19)23(35-21)29-22(32)20-13-18(25(26,27)28)7-6-17(20)14-30-8-11-34-12-9-30/h6-7,13,16,19H,4-5,8-12,14-15H2,1-3H3/b29-23+/t19-/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 527.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68621779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).