tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

C24H27F3N4O2S2 — CID 59759339

IUPACtert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1
InChIInChI=1S/C24H27F3N4O2S2/c1-22(2,3)33-19(32)23(4,5)35-21-31-18(14-34-21)9-10-28-20-29-12-16(13-30-20)15-7-6-8-17(11-15)24(25,26)27/h6-8,11-14H,9-10H2,1-5H3,(H,28,29,30)
InChIKeyAXUJWUMGHLPOGW-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (PubChem CID 59759339) has the molecular formula C24H27F3N4O2S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
PubChem CID59759339
Molecular FormulaC24H27F3N4O2S2
Molecular Weight524.63 g/mol
Exact Mass524.15
IUPAC Nametert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1
InChIInChI=1S/C24H27F3N4O2S2/c1-22(2,3)33-19(32)23(4,5)35-21-31-18(14-34-21)9-10-28-20-29-12-16(13-30-20)15-7-6-8-17(11-15)24(25,26)27/h6-8,11-14H,9-10H2,1-5H3,(H,28,29,30)
InChIKeyAXUJWUMGHLPOGW-UHFFFAOYSA-N
XLogP6.49
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (CID 59759339) is tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCNc2ncc(-c3cccc(C(F)(F)F)c3)cn2)cs1.
What is the InChIKey of tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The InChIKey is AXUJWUMGHLPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2S2/c1-22(2,3)33-19(32)23(4,5)35-21-31-18(14-34-21)9-10-28-20-29-12-16(13-30-20)15-7-6-8-17(11-15)24(25,26)27/h6-8,11-14H,9-10H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate has a molecular weight of 524.63 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[4-[2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 59759339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).