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

C23H20N4O2S — CID 10319727

IUPAC3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-8-9-18(25-22(28)16-5-3-7-19(11-16)29-2)12-20(15)26-23-27-21(14-30-23)17-6-4-10-24-13-17/h3-14H,1-2H3,(H,25,28)(H,26,27)
InChIKeyOMKGWHVIYKGSHL-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.52
Rot. Bonds6

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

3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 10319727) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID10319727
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1
InChIInChI=1S/C23H20N4O2S/c1-15-8-9-18(25-22(28)16-5-3-7-19(11-16)29-2)12-20(15)26-23-27-21(14-30-23)17-6-4-10-24-13-17/h3-14H,1-2H3,(H,25,28)(H,26,27)
InChIKeyOMKGWHVIYKGSHL-UHFFFAOYSA-N
XLogP5.52
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 10319727) is 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)c1.
What is the InChIKey of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is OMKGWHVIYKGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-15-8-9-18(25-22(28)16-5-3-7-19(11-16)29-2)12-20(15)26-23-27-21(14-30-23)17-6-4-10-24-13-17/h3-14H,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 416.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 10319727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).