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

C22H18FN5OS — CID 10364777

IUPAC1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H18FN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyVAKIMNBHVOIRBC-UHFFFAOYSA-N
MW419.49 g/mol
LogP6.04
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (PubChem CID 10364777) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
PubChem CID10364777
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H18FN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyVAKIMNBHVOIRBC-UHFFFAOYSA-N
XLogP6.04
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea (CID 10364777) is 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?
The InChIKey is VAKIMNBHVOIRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13H,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea?
1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea has a molecular weight of 419.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 10364777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).