[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate

C17H15FN5O4S2- — CID 91805136

IUPAC[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate
SMILESCOc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24)/p-1
InChIKeyQIKWTPRHFJADGM-UHFFFAOYSA-M
MW436.47 g/mol
LogP2.37
Rot. Bonds7

About [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate

[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate (PubChem CID 91805136) has the molecular formula C17H15FN5O4S2- and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate
PubChem CID91805136
Molecular FormulaC17H15FN5O4S2-
Molecular Weight436.47 g/mol
Exact Mass436.06
IUPAC Name[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate
SMILESCOc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1
InChIInChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24)/p-1
InChIKeyQIKWTPRHFJADGM-UHFFFAOYSA-M
XLogP2.37
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluorobenzyl)-3-(4-((3-methylpyrazin-2-yloxy)methyl)thiazol-2-yl)urea
CID 25051526
1-(3-Fluorobenzyl)-3-(4-((methyl(3-methylpyrazin-2-yl)amino)methyl)thiazol-2-yl)urea
CID 25052216
1-[(3-Fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 25206622
1-[(3-Fluorophenyl)methyl]-3-[4-[(5-methoxypyrazin-2-yl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
CID 25207113
1-[5-(3-Fluoro-4-methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]-3-pyridin-2-ylmethyl-urea
CID 86598420
1-[(3-Fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 87095491
1-[(3-Fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 87095551
1-[(3-Fluorophenyl)methyl]-3-[4-[[methyl(pyridin-2-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 87095617
[2-[(3-Fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(2-methoxypyrimidin-5-yl)methanesulfinate
CID 91185805
[2-[(3-Fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-[6-(methylamino)-3-pyridinyl]methanesulfinate
CID 91410042
[2-[(3-Fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-pyridin-3-ylmethanesulfinate
CID 91521587
(3-methylpyrazin-2-yl) N-[[5-chloro-2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221905

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate?
The IUPAC name of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate (CID 91805136) is [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate.
What is the SMILES notation for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate?
The canonical SMILES for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate is COc1cnc(C(c2csc(NC(=O)NCc3cccc(F)c3)n2)S(=O)[O-])cn1.
What is the InChIKey of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate?
The InChIKey is QIKWTPRHFJADGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FN5O4S2/c1-27-14-8-19-12(7-20-14)15(29(25)26)13-9-28-17(22-13)23-16(24)21-6-10-3-2-4-11(18)5-10/h2-5,7-9,15H,6H2,1H3,(H,25,26)(H2,21,22,23,24)/p-1.
What are the key properties of [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate?
[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate has a molecular weight of 436.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]-(5-methoxypyrazin-2-yl)methanesulfinate is sourced from PubChem (CID 91805136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).