1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea

C23H20FN5OS — CID 90326577

IUPAC1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)ccc2F)cc1
InChIInChI=1S/C23H20FN5OS/c1-13-3-6-17(7-4-13)28-23(30)29-19-11-16(5-8-18(19)24)22-21(27-14(2)31-22)15-9-10-26-20(25)12-15/h3-12H,1-2H3,(H2,25,26)(H2,28,29,30)
InChIKeyJPWBDGALSBYXOB-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.85
Rot. Bonds4

About 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea

1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea (PubChem CID 90326577) has the molecular formula C23H20FN5OS and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
PubChem CID90326577
Molecular FormulaC23H20FN5OS
Molecular Weight433.51 g/mol
Exact Mass433.14
IUPAC Name1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)ccc2F)cc1
InChIInChI=1S/C23H20FN5OS/c1-13-3-6-17(7-4-13)28-23(30)29-19-11-16(5-8-18(19)24)22-21(27-14(2)31-22)15-9-10-26-20(25)12-15/h3-12H,1-2H3,(H2,25,26)(H2,28,29,30)
InChIKeyJPWBDGALSBYXOB-UHFFFAOYSA-N
XLogP5.85
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea (CID 90326577) is 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cc(-c3sc(C)nc3-c3ccnc(N)c3)ccc2F)cc1.
What is the InChIKey of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The InChIKey is JPWBDGALSBYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS/c1-13-3-6-17(7-4-13)28-23(30)29-19-11-16(5-8-18(19)24)22-21(27-14(2)31-22)15-9-10-26-20(25)12-15/h3-12H,1-2H3,(H2,25,26)(H2,28,29,30).
What are the key properties of 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea has a molecular weight of 433.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 90326577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).