N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide

C26H32F3N5O3S2 — CID 46832851

IUPACN-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Nc3ccc(C(F)(F)F)cc3N)s2)o1
InChIInChI=1S/C26H32F3N5O3S2/c1-25(2,3)19-13-31-22(37-19)15-38-23-14-32-24(39-23)34-21(36)9-7-5-4-6-8-20(35)33-18-11-10-16(12-17(18)30)26(27,28)29/h10-14H,4-9,15,30H2,1-3H3,(H,33,35)(H,32,34,36)
InChIKeyRKAJNOSTWBEIKK-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.24
Rot. Bonds12

About N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide

N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide (PubChem CID 46832851) has the molecular formula C26H32F3N5O3S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide.

Molecular Properties

Compound NameN-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
PubChem CID46832851
Molecular FormulaC26H32F3N5O3S2
Molecular Weight583.70 g/mol
Exact Mass583.19
IUPAC NameN-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Nc3ccc(C(F)(F)F)cc3N)s2)o1
InChIInChI=1S/C26H32F3N5O3S2/c1-25(2,3)19-13-31-22(37-19)15-38-23-14-32-24(39-23)34-21(36)9-7-5-4-6-8-20(35)33-18-11-10-16(12-17(18)30)26(27,28)29/h10-14H,4-9,15,30H2,1-3H3,(H,33,35)(H,32,34,36)
InChIKeyRKAJNOSTWBEIKK-UHFFFAOYSA-N
XLogP7.24
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide 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-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The IUPAC name of N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide (CID 46832851) is N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide.
What is the SMILES notation for N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The canonical SMILES for N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Nc3ccc(C(F)(F)F)cc3N)s2)o1.
What is the InChIKey of N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The InChIKey is RKAJNOSTWBEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S2/c1-25(2,3)19-13-31-22(37-19)15-38-23-14-32-24(39-23)34-21(36)9-7-5-4-6-8-20(35)33-18-11-10-16(12-17(18)30)26(27,28)29/h10-14H,4-9,15,30H2,1-3H3,(H,33,35)(H,32,34,36).
What are the key properties of N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide has a molecular weight of 583.70 g/mol, XLogP of 7.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(trifluoromethyl)phenyl]-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide is sourced from PubChem (CID 46832851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).