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

C17H19F3N4O3S2 — CID 90532873

IUPAC1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1
InChIInChI=1S/C17H19F3N4O3S2/c1-10(2)29(26,27)24-8-7-13-14(9-24)28-16(22-13)23-15(25)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H2,21,22,23,25)
InChIKeyXJITZHHLPLYYOJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.90
Rot. Bonds4

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

1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90532873) has the molecular formula C17H19F3N4O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90532873
Molecular FormulaC17H19F3N4O3S2
Molecular Weight448.49 g/mol
Exact Mass448.09
IUPAC Name1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1
InChIInChI=1S/C17H19F3N4O3S2/c1-10(2)29(26,27)24-8-7-13-14(9-24)28-16(22-13)23-15(25)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H2,21,22,23,25)
InChIKeyXJITZHHLPLYYOJ-UHFFFAOYSA-N
XLogP3.90
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 90532873) is 1-(5-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is CC(C)S(=O)(=O)N1CCc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)sc2C1.
What is the InChIKey of 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XJITZHHLPLYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S2/c1-10(2)29(26,27)24-8-7-13-14(9-24)28-16(22-13)23-15(25)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 448.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90532873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).