N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H23ClN4O3S — CID 125027285

About N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 125027285) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 125027285
• Molecular Formula: C22H23ClN4O3S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)s1
• InChI: InChI=1S/C22H23ClN4O3S/c1-13-19(31-22(25-13)26-14(2)28)21(29)27-9-5-7-16(12-27)20-24-11-17(30-20)10-15-6-3-4-8-18(15)23/h3-4,6,8,11,16H,5,7,9-10,12H2,1-2H3,(H,25,26,28)/t16-/m0/s1
• InChIKey: ZZQQASOEXCFIRU-INIZCTEOSA-N
• XLogP: 4.66
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 125027285) is N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4Cl)o3)C2)s1.

What is the InChIKey of N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is ZZQQASOEXCFIRU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-13-19(31-22(25-13)26-14(2)28)21(29)27-9-5-7-16(12-27)20-24-11-17(30-20)10-15-6-3-4-8-18(15)23/h3-4,6,8,11,16H,5,7,9-10,12H2,1-2H3,(H,25,26,28)/t16-/m0/s1.

What are the key properties of N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 458.97 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 125027285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).