N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

C15H9BrClF3N6OS — CID 155221558

IUPACN-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ncc(Br)s1
InChIInChI=1S/C15H9BrClF3N6OS/c1-6(12-22-5-23-26(12)14-21-4-10(16)28-14)24-13-25-9-3-7(15(18,19)20)2-8(17)11(9)27-13/h2-6H,1H3,(H,24,25)/t6-/m0/s1
InChIKeyLGCLPWKAPYUBKA-LURJTMIESA-N
MW493.70 g/mol
LogP5.47
Rot. Bonds4

About N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 155221558) has the molecular formula C15H9BrClF3N6OS and a molecular weight of 493.70 g/mol. Its IUPAC name is N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID155221558
Molecular FormulaC15H9BrClF3N6OS
Molecular Weight493.70 g/mol
Exact Mass491.94
IUPAC NameN-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESC[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ncc(Br)s1
InChIInChI=1S/C15H9BrClF3N6OS/c1-6(12-22-5-23-26(12)14-21-4-10(16)28-14)24-13-25-9-3-7(15(18,19)20)2-8(17)11(9)27-13/h2-6H,1H3,(H,24,25)/t6-/m0/s1
InChIKeyLGCLPWKAPYUBKA-LURJTMIESA-N
XLogP5.47
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine 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-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 155221558) is N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is C[C@H](Nc1nc2cc(C(F)(F)F)cc(Cl)c2o1)c1ncnn1-c1ncc(Br)s1.
What is the InChIKey of N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is LGCLPWKAPYUBKA-LURJTMIESA-N. The full InChI is InChI=1S/C15H9BrClF3N6OS/c1-6(12-22-5-23-26(12)14-21-4-10(16)28-14)24-13-25-9-3-7(15(18,19)20)2-8(17)11(9)27-13/h2-6H,1H3,(H,24,25)/t6-/m0/s1.
What are the key properties of N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 493.70 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-(5-bromo-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155221558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).