1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one

C24H30ClN3O3S — CID 55916070

About 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 55916070) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
• PubChem CID: 55916070
• Molecular Formula: C24H30ClN3O3S
• Molecular Weight: 476.04 g/mol
• Exact Mass: 475.17
• IUPAC Name: 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
• SMILES: O=C(CCC1CCCCC1)N1CCN(C(=O)c2csc(COc3ccc(Cl)cc3)n2)CC1
• InChI: InChI=1S/C24H30ClN3O3S/c25-19-7-9-20(10-8-19)31-16-22-26-21(17-32-22)24(30)28-14-12-27(13-15-28)23(29)11-6-18-4-2-1-3-5-18/h7-10,17-18H,1-6,11-16H2
• InChIKey: NVBVCFAPJUXANI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.04
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?

The IUPAC name of 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 55916070) is 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one.

What is the SMILES notation for 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?

The canonical SMILES for 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one is O=C(CCC1CCCCC1)N1CCN(C(=O)c2csc(COc3ccc(Cl)cc3)n2)CC1.

What is the InChIKey of 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?

The InChIKey is NVBVCFAPJUXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c25-19-7-9-20(10-8-19)31-16-22-26-21(17-32-22)24(30)28-14-12-27(13-15-28)23(29)11-6-18-4-2-1-3-5-18/h7-10,17-18H,1-6,11-16H2.

What are the key properties of 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one?

1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 476.04 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 55916070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).