2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H16F3N5OS2 — CID 25138106

IUPAC2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5OS2/c21-20(22,23)12-2-1-3-13(8-12)28-16(29)9-17-25-10-14(31-17)4-6-24-19-18-15(5-7-30-18)26-11-27-19/h1-3,5,7-8,10-11H,4,6,9H2,(H,28,29)(H,24,26,27)
InChIKeyUSSPDYYDWFNICI-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.00
Rot. Bonds7

About 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 25138106) has the molecular formula C20H16F3N5OS2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID25138106
Molecular FormulaC20H16F3N5OS2
Molecular Weight463.51 g/mol
Exact Mass463.07
IUPAC Name2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N5OS2/c21-20(22,23)12-2-1-3-13(8-12)28-16(29)9-17-25-10-14(31-17)4-6-24-19-18-15(5-7-30-18)26-11-27-19/h1-3,5,7-8,10-11H,4,6,9H2,(H,28,29)(H,24,26,27)
InChIKeyUSSPDYYDWFNICI-UHFFFAOYSA-N
XLogP5.00
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 25138106) is 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is USSPDYYDWFNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS2/c21-20(22,23)12-2-1-3-13(8-12)28-16(29)9-17-25-10-14(31-17)4-6-24-19-18-15(5-7-30-18)26-11-27-19/h1-3,5,7-8,10-11H,4,6,9H2,(H,28,29)(H,24,26,27).
What are the key properties of 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25138106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).