(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C24H34F3N5O3S2 — CID 87385046

IUPAC(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N(C)C)cn1
InChIInChI=1S/C24H34F3N5O3S2/c1-6-7-8-9-10-12-32(21-28-14-18(15-29-21)31(4)5)13-11-17-16-36-22(30-17)37-23(2,3)19(33)35-20(34)24(25,26)27/h14-16H,6-13H2,1-5H3
InChIKeyUGCHFUNCRKQIIA-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.52
Rot. Bonds14

About (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87385046) has the molecular formula C24H34F3N5O3S2 and a molecular weight of 561.70 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID87385046
Molecular FormulaC24H34F3N5O3S2
Molecular Weight561.70 g/mol
Exact Mass561.21
IUPAC Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N(C)C)cn1
InChIInChI=1S/C24H34F3N5O3S2/c1-6-7-8-9-10-12-32(21-28-14-18(15-29-21)31(4)5)13-11-17-16-36-22(30-17)37-23(2,3)19(33)35-20(34)24(25,26)27/h14-16H,6-13H2,1-5H3
InChIKeyUGCHFUNCRKQIIA-UHFFFAOYSA-N
XLogP5.52
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87385046) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1ncc(N(C)C)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is UGCHFUNCRKQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N5O3S2/c1-6-7-8-9-10-12-32(21-28-14-18(15-29-21)31(4)5)13-11-17-16-36-22(30-17)37-23(2,3)19(33)35-20(34)24(25,26)27/h14-16H,6-13H2,1-5H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
(2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 561.70 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[[5-(dimethylamino)pyrimidin-2-yl]-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87385046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).