N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C17H16F3N5OS2 — CID 650566

IUPACN-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCn1ccnc1
InChIInChI=1S/C17H16F3N5OS2/c18-17(19,20)14-9-12(13-3-1-8-27-13)23-16(24-14)28-10-15(26)22-4-2-6-25-7-5-21-11-25/h1,3,5,7-9,11H,2,4,6,10H2,(H,22,26)
InChIKeyQFMVUSKUVXIFMF-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.72
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 650566) has the molecular formula C17H16F3N5OS2 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID650566
Molecular FormulaC17H16F3N5OS2
Molecular Weight427.48 g/mol
Exact Mass427.07
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCn1ccnc1
InChIInChI=1S/C17H16F3N5OS2/c18-17(19,20)14-9-12(13-3-1-8-27-13)23-16(24-14)28-10-15(26)22-4-2-6-25-7-5-21-11-25/h1,3,5,7-9,11H,2,4,6,10H2,(H,22,26)
InChIKeyQFMVUSKUVXIFMF-UHFFFAOYSA-N
XLogP3.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 650566) is N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QFMVUSKUVXIFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS2/c18-17(19,20)14-9-12(13-3-1-8-27-13)23-16(24-14)28-10-15(26)22-4-2-6-25-7-5-21-11-25/h1,3,5,7-9,11H,2,4,6,10H2,(H,22,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 427.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 650566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).