2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C25H29F3N4O3S — CID 71250778

IUPAC2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O3S/c1-24(2,3)32-22(17-5-4-6-19(11-17)35-25(26,27)28)20(14-30-32)23-31-18(15-36-23)12-21(33)29-13-16-7-9-34-10-8-16/h4-6,11,14-16H,7-10,12-13H2,1-3H3,(H,29,33)
InChIKeyWSXJADAEMUCHNA-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.41
Rot. Bonds7

About 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250778) has the molecular formula C25H29F3N4O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71250778
Molecular FormulaC25H29F3N4O3S
Molecular Weight522.59 g/mol
Exact Mass522.19
IUPAC Name2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O3S/c1-24(2,3)32-22(17-5-4-6-19(11-17)35-25(26,27)28)20(14-30-32)23-31-18(15-36-23)12-21(33)29-13-16-7-9-34-10-8-16/h4-6,11,14-16H,7-10,12-13H2,1-3H3,(H,29,33)
InChIKeyWSXJADAEMUCHNA-UHFFFAOYSA-N
XLogP5.41
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71250778) is 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is WSXJADAEMUCHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3S/c1-24(2,3)32-22(17-5-4-6-19(11-17)35-25(26,27)28)20(14-30-32)23-31-18(15-36-23)12-21(33)29-13-16-7-9-34-10-8-16/h4-6,11,14-16H,7-10,12-13H2,1-3H3,(H,29,33).
What are the key properties of 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 522.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).