N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide

C25H24F3N3O2S — CID 68882946

IUPACN-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2onc(CCc3sc(-c4ccccc4C(F)(F)F)nc3C(C)C)c2cc1C
InChIInChI=1S/C25H24F3N3O2S/c1-13(2)23-22(34-24(30-23)16-7-5-6-8-18(16)25(26,27)28)10-9-19-17-11-14(3)20(29-15(4)32)12-21(17)33-31-19/h5-8,11-13H,9-10H2,1-4H3,(H,29,32)
InChIKeyVKDGUQSMOCYULE-UHFFFAOYSA-N
MW487.55 g/mol
LogP7.15
Rot. Bonds6

About N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide

N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide (PubChem CID 68882946) has the molecular formula C25H24F3N3O2S and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
PubChem CID68882946
Molecular FormulaC25H24F3N3O2S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC NameN-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2onc(CCc3sc(-c4ccccc4C(F)(F)F)nc3C(C)C)c2cc1C
InChIInChI=1S/C25H24F3N3O2S/c1-13(2)23-22(34-24(30-23)16-7-5-6-8-18(16)25(26,27)28)10-9-19-17-11-14(3)20(29-15(4)32)12-21(17)33-31-19/h5-8,11-13H,9-10H2,1-4H3,(H,29,32)
InChIKeyVKDGUQSMOCYULE-UHFFFAOYSA-N
XLogP7.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The IUPAC name of N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide (CID 68882946) is N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide.
What is the SMILES notation for N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The canonical SMILES for N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide is CC(=O)Nc1cc2onc(CCc3sc(-c4ccccc4C(F)(F)F)nc3C(C)C)c2cc1C.
What is the InChIKey of N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The InChIKey is VKDGUQSMOCYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2S/c1-13(2)23-22(34-24(30-23)16-7-5-6-8-18(16)25(26,27)28)10-9-19-17-11-14(3)20(29-15(4)32)12-21(17)33-31-19/h5-8,11-13H,9-10H2,1-4H3,(H,29,32).
What are the key properties of N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide has a molecular weight of 487.55 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-3-[2-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide is sourced from PubChem (CID 68882946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).