2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C23H19FN4OS — CID 11742766

IUPAC2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1
InChIInChI=1S/C23H19FN4OS/c1-14-5-8-19(24)18(10-14)22(29)26-17-7-6-15(2)20(11-17)27-23-28-21(13-30-23)16-4-3-9-25-12-16/h3-13H,1-2H3,(H,26,29)(H,27,28)
InChIKeyMBDMUIBXKUVRIU-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.96
Rot. Bonds5

About 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 11742766) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID11742766
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(F)c(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1
InChIInChI=1S/C23H19FN4OS/c1-14-5-8-19(24)18(10-14)22(29)26-17-7-6-15(2)20(11-17)27-23-28-21(13-30-23)16-4-3-9-25-12-16/h3-13H,1-2H3,(H,26,29)(H,27,28)
InChIKeyMBDMUIBXKUVRIU-UHFFFAOYSA-N
XLogP5.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 11742766) is 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(F)c(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1.
What is the InChIKey of 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is MBDMUIBXKUVRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14-5-8-19(24)18(10-14)22(29)26-17-7-6-15(2)20(11-17)27-23-28-21(13-30-23)16-4-3-9-25-12-16/h3-13H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 418.50 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11742766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).