1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

C16H17F3N4O3S2 — CID 90532600

IUPAC1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1
InChIInChI=1S/C16H17F3N4O3S2/c1-2-28(25,26)23-8-7-12-13(9-23)27-15(21-12)22-14(24)20-11-5-3-10(4-6-11)16(17,18)19/h3-6H,2,7-9H2,1H3,(H2,20,21,22,24)
InChIKeyAZTHIQYWRUFFJJ-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.51
Rot. Bonds4

About 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90532600) has the molecular formula C16H17F3N4O3S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90532600
Molecular FormulaC16H17F3N4O3S2
Molecular Weight434.47 g/mol
Exact Mass434.07
IUPAC Name1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1
InChIInChI=1S/C16H17F3N4O3S2/c1-2-28(25,26)23-8-7-12-13(9-23)27-15(21-12)22-14(24)20-11-5-3-10(4-6-11)16(17,18)19/h3-6H,2,7-9H2,1H3,(H2,20,21,22,24)
InChIKeyAZTHIQYWRUFFJJ-UHFFFAOYSA-N
XLogP3.51
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 90532600) is 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is CCS(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1.
What is the InChIKey of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is AZTHIQYWRUFFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S2/c1-2-28(25,26)23-8-7-12-13(9-23)27-15(21-12)22-14(24)20-11-5-3-10(4-6-11)16(17,18)19/h3-6H,2,7-9H2,1H3,(H2,20,21,22,24).
What are the key properties of 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 434.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90532600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).