1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C22H19F3N6O3S — CID 118709856

IUPAC1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H19F3N6O3S/c1-2-26-20(34)31-21-30-15-8-11(7-13(17(15)35-21)14-5-3-4-6-27-14)12-9-28-19(29-10-12)16(32)18(33)22(23,24)25/h3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34)/t16-,18+/m0/s1
InChIKeyHICIUAOWQVGRSI-FUHWJXTLSA-N
MW504.49 g/mol
LogP3.91
Rot. Bonds6

About 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118709856) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID118709856
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C22H19F3N6O3S/c1-2-26-20(34)31-21-30-15-8-11(7-13(17(15)35-21)14-5-3-4-6-27-14)12-9-28-19(29-10-12)16(32)18(33)22(23,24)25/h3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34)/t16-,18+/m0/s1
InChIKeyHICIUAOWQVGRSI-FUHWJXTLSA-N
XLogP3.91
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 118709856) is 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)[C@@H](O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is HICIUAOWQVGRSI-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-2-26-20(34)31-21-30-15-8-11(7-13(17(15)35-21)14-5-3-4-6-27-14)12-9-28-19(29-10-12)16(32)18(33)22(23,24)25/h3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34)/t16-,18+/m0/s1.
What are the key properties of 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 504.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-pyridin-2-yl-5-[2-[(1R,2R)-3,3,3-trifluoro-1,2-dihydroxypropyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118709856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).