N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C17H13F3N4OS2 — CID 993256

IUPACN-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C17H13F3N4OS2/c18-17(19,20)14-8-12(13-2-1-7-26-13)23-16(24-14)27-10-15(25)22-9-11-3-5-21-6-4-11/h1-8H,9-10H2,(H,22,25)
InChIKeyZCRBSKTUKPBHJN-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.03
Rot. Bonds6

About N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 993256) has the molecular formula C17H13F3N4OS2 and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID993256
Molecular FormulaC17H13F3N4OS2
Molecular Weight410.45 g/mol
Exact Mass410.05
IUPAC NameN-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C17H13F3N4OS2/c18-17(19,20)14-8-12(13-2-1-7-26-13)23-16(24-14)27-10-15(25)22-9-11-3-5-21-6-4-11/h1-8H,9-10H2,(H,22,25)
InChIKeyZCRBSKTUKPBHJN-UHFFFAOYSA-N
XLogP4.03
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 993256) is N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccncc1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ZCRBSKTUKPBHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS2/c18-17(19,20)14-8-12(13-2-1-7-26-13)23-16(24-14)27-10-15(25)22-9-11-3-5-21-6-4-11/h1-8H,9-10H2,(H,22,25).
What are the key properties of N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 410.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 993256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).