1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea

C17H16FN5O4S2 — CID 25207113

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
SMILESCOc1cnc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-7-20-15(8-19-14)29(25,26)10-13-9-28-17(22-13)23-16(24)21-6-11-3-2-4-12(18)5-11/h2-5,7-9H,6,10H2,1H3,(H2,21,22,23,24)
InChIKeyIPPZEYIOUWEUJO-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.38
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25207113) has the molecular formula C17H16FN5O4S2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
PubChem CID25207113
Molecular FormulaC17H16FN5O4S2
Molecular Weight437.48 g/mol
Exact Mass437.06
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
SMILESCOc1cnc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-7-20-15(8-19-14)29(25,26)10-13-9-28-17(22-13)23-16(24)21-6-11-3-2-4-12(18)5-11/h2-5,7-9H,6,10H2,1H3,(H2,21,22,23,24)
InChIKeyIPPZEYIOUWEUJO-UHFFFAOYSA-N
XLogP2.38
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea (CID 25207113) is 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea is COc1cnc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is IPPZEYIOUWEUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4S2/c1-27-14-7-20-15(8-19-14)29(25,26)10-13-9-28-17(22-13)23-16(24)21-6-11-3-2-4-12(18)5-11/h2-5,7-9H,6,10H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 437.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25207113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).