2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide

C22H25ClN4O2S2 — CID 44896781

About 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide (PubChem CID 44896781) has the molecular formula C22H25ClN4O2S2 and a molecular weight of 477.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide
• PubChem CID: 44896781
• Molecular Formula: C22H25ClN4O2S2
• Molecular Weight: 477.06 g/mol
• Exact Mass: 476.11
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide
• SMILES: COc1cccc2sc(N3CCN(CCNC(=O)CSc4ccc(Cl)cc4)CC3)nc12
• InChI: InChI=1S/C22H25ClN4O2S2/c1-29-18-3-2-4-19-21(18)25-22(31-19)27-13-11-26(12-14-27)10-9-24-20(28)15-30-17-7-5-16(23)6-8-17/h2-8H,9-15H2,1H3,(H,24,28)
• InChIKey: PVUMBIZTWUEWMA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.06
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide (CID 44896781) is 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide is COc1cccc2sc(N3CCN(CCNC(=O)CSc4ccc(Cl)cc4)CC3)nc12.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide?

The InChIKey is PVUMBIZTWUEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S2/c1-29-18-3-2-4-19-21(18)25-22(31-19)27-13-11-26(12-14-27)10-9-24-20(28)15-30-17-7-5-16(23)6-8-17/h2-8H,9-15H2,1H3,(H,24,28).

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide has a molecular weight of 477.06 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 44896781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).