3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea

C21H21FN4O4S2 — CID 177198756

IUPAC3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(S(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21FN4O4S2/c1-25(16-5-3-7-18(13-16)32(28)26-8-10-29-11-9-26)21(27)24-20-23-14-19(31-20)30-17-6-2-4-15(22)12-17/h2-7,12-14H,8-11H2,1H3,(H,23,24,27)
InChIKeyMCPVIWRVNNUECS-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.10
Rot. Bonds6

About 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea

3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea (PubChem CID 177198756) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea.

Molecular Properties

Compound Name3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea
PubChem CID177198756
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea
SMILESCN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(S(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21FN4O4S2/c1-25(16-5-3-7-18(13-16)32(28)26-8-10-29-11-9-26)21(27)24-20-23-14-19(31-20)30-17-6-2-4-15(22)12-17/h2-7,12-14H,8-11H2,1H3,(H,23,24,27)
InChIKeyMCPVIWRVNNUECS-UHFFFAOYSA-N
XLogP4.10
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea?
The IUPAC name of 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea (CID 177198756) is 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea.
What is the SMILES notation for 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea?
The canonical SMILES for 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea is CN(C(=O)Nc1ncc(Oc2cccc(F)c2)s1)c1cccc(S(=O)N2CCOCC2)c1.
What is the InChIKey of 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea?
The InChIKey is MCPVIWRVNNUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-25(16-5-3-7-18(13-16)32(28)26-8-10-29-11-9-26)21(27)24-20-23-14-19(31-20)30-17-6-2-4-15(22)12-17/h2-7,12-14H,8-11H2,1H3,(H,23,24,27).
What are the key properties of 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea?
3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea has a molecular weight of 476.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea is sourced from PubChem (CID 177198756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).