4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide

C21H28ClN3O2S — CID 108750890

About 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide

4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide (PubChem CID 108750890) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
• PubChem CID: 108750890
• Molecular Formula: C21H28ClN3O2S
• Molecular Weight: 421.99 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
• SMILES: Cc1nc(NC(=O)CCCOc2ccc(Cl)cc2)sc1CN1CCC(C)CC1
• InChI: InChI=1S/C21H28ClN3O2S/c1-15-9-11-25(12-10-15)14-19-16(2)23-21(28-19)24-20(26)4-3-13-27-18-7-5-17(22)6-8-18/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24,26)
• InChIKey: GXZDYNBZTIWGMS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide (CID 108750890) is 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide is Cc1nc(NC(=O)CCCOc2ccc(Cl)cc2)sc1CN1CCC(C)CC1.

What is the InChIKey of 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide?

The InChIKey is GXZDYNBZTIWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-15-9-11-25(12-10-15)14-19-16(2)23-21(28-19)24-20(26)4-3-13-27-18-7-5-17(22)6-8-18/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24,26).

What are the key properties of 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide?

4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 421.99 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 108750890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).