1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea

C21H26FN5O3S2 — CID 57466865

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
SMILESCc1nc(NC(=O)NCCc2cn(CC(C)C)cn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H26FN5O3S2/c1-13(2)10-27-11-16(24-12-27)7-8-23-20(28)26-21-25-14(3)19(31-21)15-5-6-18(17(22)9-15)32(4,29)30/h5-6,9,11-13H,7-8,10H2,1-4H3,(H2,23,25,26,28)
InChIKeyVVPVGGJPJCXPSO-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.88
Rot. Bonds8

About 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea (PubChem CID 57466865) has the molecular formula C21H26FN5O3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
PubChem CID57466865
Molecular FormulaC21H26FN5O3S2
Molecular Weight479.60 g/mol
Exact Mass479.15
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
SMILESCc1nc(NC(=O)NCCc2cn(CC(C)C)cn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H26FN5O3S2/c1-13(2)10-27-11-16(24-12-27)7-8-23-20(28)26-21-25-14(3)19(31-21)15-5-6-18(17(22)9-15)32(4,29)30/h5-6,9,11-13H,7-8,10H2,1-4H3,(H2,23,25,26,28)
InChIKeyVVPVGGJPJCXPSO-UHFFFAOYSA-N
XLogP3.88
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea (CID 57466865) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea is Cc1nc(NC(=O)NCCc2cn(CC(C)C)cn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea?
The InChIKey is VVPVGGJPJCXPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S2/c1-13(2)10-27-11-16(24-12-27)7-8-23-20(28)26-21-25-14(3)19(31-21)15-5-6-18(17(22)9-15)32(4,29)30/h5-6,9,11-13H,7-8,10H2,1-4H3,(H2,23,25,26,28).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea has a molecular weight of 479.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea is sourced from PubChem (CID 57466865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).