1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine

C17H20ClF3N2OS — CID 138654486

IUPAC1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine
SMILESCC(c1ncc(C(C)(C)C)o1)N(C)Sc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H20ClF3N2OS/c1-10(15-22-9-14(24-15)16(2,3)4)23(5)25-13-7-6-11(8-12(13)18)17(19,20)21/h6-10H,1-5H3
InChIKeyLNGVMNXLNKIYAT-UHFFFAOYSA-N
MW392.87 g/mol
LogP6.34
Rot. Bonds4

About 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine

1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine (PubChem CID 138654486) has the molecular formula C17H20ClF3N2OS and a molecular weight of 392.87 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine
PubChem CID138654486
Molecular FormulaC17H20ClF3N2OS
Molecular Weight392.87 g/mol
Exact Mass392.09
IUPAC Name1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine
SMILESCC(c1ncc(C(C)(C)C)o1)N(C)Sc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H20ClF3N2OS/c1-10(15-22-9-14(24-15)16(2,3)4)23(5)25-13-7-6-11(8-12(13)18)17(19,20)21/h6-10H,1-5H3
InChIKeyLNGVMNXLNKIYAT-UHFFFAOYSA-N
XLogP6.34
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine?
The IUPAC name of 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine (CID 138654486) is 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine is CC(c1ncc(C(C)(C)C)o1)N(C)Sc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine?
The InChIKey is LNGVMNXLNKIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2OS/c1-10(15-22-9-14(24-15)16(2,3)4)23(5)25-13-7-6-11(8-12(13)18)17(19,20)21/h6-10H,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine?
1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine has a molecular weight of 392.87 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]sulfanyl-N-methylethanamine is sourced from PubChem (CID 138654486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).