N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine

C22H25F2N5O2S — CID 122605471

About N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine

N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 122605471) has the molecular formula C22H25F2N5O2S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine
• PubChem CID: 122605471
• Molecular Formula: C22H25F2N5O2S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.17
• IUPAC Name: N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine
• SMILES: COc1cc(C)c(F)c(COc2cnc(Nc3nc(CN4CCCCC4)cs3)nc2)c1F
• InChI: InChI=1S/C22H25F2N5O2S/c1-14-8-18(30-2)20(24)17(19(14)23)12-31-16-9-25-21(26-10-16)28-22-27-15(13-32-22)11-29-6-4-3-5-7-29/h8-10,13H,3-7,11-12H2,1-2H3,(H,25,26,27,28)
• InChIKey: XAWGFWBPBBVUFN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine (CID 122605471) is N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine is COc1cc(C)c(F)c(COc2cnc(Nc3nc(CN4CCCCC4)cs3)nc2)c1F.

What is the InChIKey of N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine?

The InChIKey is XAWGFWBPBBVUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2S/c1-14-8-18(30-2)20(24)17(19(14)23)12-31-16-9-25-21(26-10-16)28-22-27-15(13-32-22)11-29-6-4-3-5-7-29/h8-10,13H,3-7,11-12H2,1-2H3,(H,25,26,27,28).

What are the key properties of N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine?

N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 461.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 122605471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).