1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea

C23H19FN4OS — CID 66548180

IUPAC1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(-c3sc(C)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C23H19FN4OS/c1-14-3-5-17(6-4-14)27-23(29)28-18-7-8-20(24)19(13-18)22-21(26-15(2)30-22)16-9-11-25-12-10-16/h3-13H,1-2H3,(H2,27,28,29)
InChIKeyZAGFVLSRKWRIHB-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.27
Rot. Bonds4

About 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea

1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 66548180) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID66548180
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)c(-c3sc(C)nc3-c3ccncc3)c2)cc1
InChIInChI=1S/C23H19FN4OS/c1-14-3-5-17(6-4-14)27-23(29)28-18-7-8-20(24)19(13-18)22-21(26-15(2)30-22)16-9-11-25-12-10-16/h3-13H,1-2H3,(H2,27,28,29)
InChIKeyZAGFVLSRKWRIHB-UHFFFAOYSA-N
XLogP6.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea (CID 66548180) is 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(F)c(-c3sc(C)nc3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is ZAGFVLSRKWRIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14-3-5-17(6-4-14)27-23(29)28-18-7-8-20(24)19(13-18)22-21(26-15(2)30-22)16-9-11-25-12-10-16/h3-13H,1-2H3,(H2,27,28,29).
What are the key properties of 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea?
1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 418.50 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 66548180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).