2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

C18H17F3N4O2S — CID 4965145

IUPAC2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H17F3N4O2S/c1-2-5-24(9-11-8-15(27)25-6-7-28-18(25)22-11)10-14(26)23-13-4-3-12(19)16(20)17(13)21/h3-4,6-8H,2,5,9-10H2,1H3,(H,23,26)
InChIKeyCEOKNDYHGAUBCY-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.02
Rot. Bonds7

About 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 4965145) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID4965145
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H17F3N4O2S/c1-2-5-24(9-11-8-15(27)25-6-7-28-18(25)22-11)10-14(26)23-13-4-3-12(19)16(20)17(13)21/h3-4,6-8H,2,5,9-10H2,1H3,(H,23,26)
InChIKeyCEOKNDYHGAUBCY-UHFFFAOYSA-N
XLogP3.02
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (CID 4965145) is 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is CEOKNDYHGAUBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-2-5-24(9-11-8-15(27)25-6-7-28-18(25)22-11)10-14(26)23-13-4-3-12(19)16(20)17(13)21/h3-4,6-8H,2,5,9-10H2,1H3,(H,23,26).
What are the key properties of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 4965145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).