N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C13H13F3N4OS2 — CID 55521888

IUPACN-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(CSc2nccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C13H13F3N4OS2/c1-3-20(8(2)21)12-18-9(7-23-12)6-22-11-17-5-4-10(19-11)13(14,15)16/h4-5,7H,3,6H2,1-2H3
InChIKeyXAOCOAGFCLMVDA-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.62
Rot. Bonds5

About N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55521888) has the molecular formula C13H13F3N4OS2 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID55521888
Molecular FormulaC13H13F3N4OS2
Molecular Weight362.40 g/mol
Exact Mass362.05
IUPAC NameN-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(CSc2nccc(C(F)(F)F)n2)cs1
InChIInChI=1S/C13H13F3N4OS2/c1-3-20(8(2)21)12-18-9(7-23-12)6-22-11-17-5-4-10(19-11)13(14,15)16/h4-5,7H,3,6H2,1-2H3
InChIKeyXAOCOAGFCLMVDA-UHFFFAOYSA-N
XLogP3.62
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 55521888) is N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CCN(C(C)=O)c1nc(CSc2nccc(C(F)(F)F)n2)cs1.
What is the InChIKey of N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XAOCOAGFCLMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS2/c1-3-20(8(2)21)12-18-9(7-23-12)6-22-11-17-5-4-10(19-11)13(14,15)16/h4-5,7H,3,6H2,1-2H3.
What are the key properties of N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 362.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55521888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).