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

C18H21F3N4O2S2 — CID 2980686

IUPACN-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCN1CCOCC1
InChIInChI=1S/C18H21F3N4O2S2/c19-18(20,21)15-11-13(14-3-1-10-28-14)23-17(24-15)29-12-16(26)22-4-2-5-25-6-8-27-9-7-25/h1,3,10-11H,2,4-9,12H2,(H,22,26)
InChIKeyLRYHHJBEYIREKE-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.15
Rot. Bonds8

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

N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2980686) has the molecular formula C18H21F3N4O2S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID2980686
Molecular FormulaC18H21F3N4O2S2
Molecular Weight446.52 g/mol
Exact Mass446.11
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCN1CCOCC1
InChIInChI=1S/C18H21F3N4O2S2/c19-18(20,21)15-11-13(14-3-1-10-28-14)23-17(24-15)29-12-16(26)22-4-2-5-25-6-8-27-9-7-25/h1,3,10-11H,2,4-9,12H2,(H,22,26)
InChIKeyLRYHHJBEYIREKE-UHFFFAOYSA-N
XLogP3.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.15
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-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 2980686) is N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LRYHHJBEYIREKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S2/c19-18(20,21)15-11-13(14-3-1-10-28-14)23-17(24-15)29-12-16(26)22-4-2-5-25-6-8-27-9-7-25/h1,3,10-11H,2,4-9,12H2,(H,22,26).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 446.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2980686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).