9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide

C27H33F3N4O3S2 — CID 158434821

IUPAC9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Cc3cc(C(F)(F)F)ccc3N)s2)o1
InChIInChI=1S/C27H33F3N4O3S2/c1-26(2,3)21-14-32-23(37-21)16-38-24-15-33-25(39-24)34-22(36)9-7-5-4-6-8-19(35)13-17-12-18(27(28,29)30)10-11-20(17)31/h10-12,14-15H,4-9,13,16,31H2,1-3H3,(H,33,34,36)
InChIKeyHCCFFYMYFJJPPX-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.41
Rot. Bonds13

About 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide

9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide (PubChem CID 158434821) has the molecular formula C27H33F3N4O3S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide.

Molecular Properties

Compound Name9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide
PubChem CID158434821
Molecular FormulaC27H33F3N4O3S2
Molecular Weight582.71 g/mol
Exact Mass582.19
IUPAC Name9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Cc3cc(C(F)(F)F)ccc3N)s2)o1
InChIInChI=1S/C27H33F3N4O3S2/c1-26(2,3)21-14-32-23(37-21)16-38-24-15-33-25(39-24)34-22(36)9-7-5-4-6-8-19(35)13-17-12-18(27(28,29)30)10-11-20(17)31/h10-12,14-15H,4-9,13,16,31H2,1-3H3,(H,33,34,36)
InChIKeyHCCFFYMYFJJPPX-UHFFFAOYSA-N
XLogP7.41
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide?
The IUPAC name of 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide (CID 158434821) is 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide.
What is the SMILES notation for 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide?
The canonical SMILES for 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCCC(=O)Cc3cc(C(F)(F)F)ccc3N)s2)o1.
What is the InChIKey of 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide?
The InChIKey is HCCFFYMYFJJPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3S2/c1-26(2,3)21-14-32-23(37-21)16-38-24-15-33-25(39-24)34-22(36)9-7-5-4-6-8-19(35)13-17-12-18(27(28,29)30)10-11-20(17)31/h10-12,14-15H,4-9,13,16,31H2,1-3H3,(H,33,34,36).
What are the key properties of 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide?
9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide has a molecular weight of 582.71 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-amino-5-(trifluoromethyl)phenyl]-N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-8-oxononanamide is sourced from PubChem (CID 158434821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).