1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea

C18H18FN5O3S2 — CID 87095491

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H18FN5O3S2/c1-24(29(26,27)16-6-3-7-20-10-16)11-15-12-28-18(22-15)23-17(25)21-9-13-4-2-5-14(19)8-13/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23,25)
InChIKeySTGDEJKNQABBPM-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.82
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87095491) has the molecular formula C18H18FN5O3S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID87095491
Molecular FormulaC18H18FN5O3S2
Molecular Weight435.51 g/mol
Exact Mass435.08
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H18FN5O3S2/c1-24(29(26,27)16-6-3-7-20-10-16)11-15-12-28-18(22-15)23-17(25)21-9-13-4-2-5-14(19)8-13/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23,25)
InChIKeySTGDEJKNQABBPM-UHFFFAOYSA-N
XLogP2.82
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 87095491) is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)c1cccnc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is STGDEJKNQABBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S2/c1-24(29(26,27)16-6-3-7-20-10-16)11-15-12-28-18(22-15)23-17(25)21-9-13-4-2-5-14(19)8-13/h2-8,10,12H,9,11H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 435.51 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87095491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).