tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate

C24H31FN2O3S — CID 160976133

About tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate

tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate (PubChem CID 160976133) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate
• PubChem CID: 160976133
• Molecular Formula: C24H31FN2O3S
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.20
• IUPAC Name: tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate
• SMILES: Cc1nc(C(=O)N2C(C)CCCC2CCC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C24H31FN2O3S/c1-15-7-6-8-19(13-14-20(28)30-24(3,4)5)27(15)23(29)21-22(31-16(2)26-21)17-9-11-18(25)12-10-17/h9-12,15,19H,6-8,13-14H2,1-5H3
• InChIKey: SYWUOJRMAROXBL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate?

The IUPAC name of tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate (CID 160976133) is tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate?

The canonical SMILES for tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate is Cc1nc(C(=O)N2C(C)CCCC2CCC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)s1.

What is the InChIKey of tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate?

The InChIKey is SYWUOJRMAROXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-15-7-6-8-19(13-14-20(28)30-24(3,4)5)27(15)23(29)21-22(31-16(2)26-21)17-9-11-18(25)12-10-17/h9-12,15,19H,6-8,13-14H2,1-5H3.

What are the key properties of tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate?

tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate has a molecular weight of 446.59 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]propanoate is sourced from PubChem (CID 160976133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).