1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C22H22ClN3O2S — CID 56581095

About 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 56581095) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
• PubChem CID: 56581095
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
• SMILES: O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N1CCC(Nc2ccccc2)C1
• InChI: InChI=1S/C22H22ClN3O2S/c23-16-6-8-20(9-7-16)28-14-21-25-19(15-29-21)12-22(27)26-11-10-18(13-26)24-17-4-2-1-3-5-17/h1-9,15,18,24H,10-14H2
• InChIKey: VITIIGIHKIZEGV-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 56581095) is 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N1CCC(Nc2ccccc2)C1.

What is the InChIKey of 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?

The InChIKey is VITIIGIHKIZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-16-6-8-20(9-7-16)28-14-21-25-19(15-29-21)12-22(27)26-11-10-18(13-26)24-17-4-2-1-3-5-17/h1-9,15,18,24H,10-14H2.

What are the key properties of 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone?

1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 427.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilinopyrrolidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 56581095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).