[5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C23H28FN5O2S — CID 163634887

About [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 163634887) has the molecular formula C23H28FN5O2S and a molecular weight of 457.58 g/mol. Its IUPAC name is [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 163634887
• Molecular Formula: C23H28FN5O2S
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.19
• IUPAC Name: [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: COc1ccnc(NCC2C(C)CCCN2C(=O)c2nc(C)sc2C2C=CC(F)=CC2)n1
• InChI: InChI=1S/C23H28FN5O2S/c1-14-5-4-12-29(18(14)13-26-23-25-11-10-19(28-23)31-3)22(30)20-21(32-15(2)27-20)16-6-8-17(24)9-7-16/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,25,26,28)
• InChIKey: HZFKREMTPLGHNZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 163634887) is [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is COc1ccnc(NCC2C(C)CCCN2C(=O)c2nc(C)sc2C2C=CC(F)=CC2)n1.

What is the InChIKey of [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is HZFKREMTPLGHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2S/c1-14-5-4-12-29(18(14)13-26-23-25-11-10-19(28-23)31-3)22(30)20-21(32-15(2)27-20)16-6-8-17(24)9-7-16/h6,8-11,14,16,18H,4-5,7,12-13H2,1-3H3,(H,25,26,28).

What are the key properties of [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 457.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorocyclohexa-2,4-dien-1-yl)-2-methyl-1,3-thiazol-4-yl]-[2-[[(4-methoxypyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 163634887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).