1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C31H36ClF3N4O4S2 — CID 18539114

About 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18539114) has the molecular formula C31H36ClF3N4O4S2 and a molecular weight of 685.23 g/mol. Its IUPAC name is 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18539114
• Molecular Formula: C31H36ClF3N4O4S2
• Molecular Weight: 685.23 g/mol
• Exact Mass: 684.18
• IUPAC Name: 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nc4ccccc4s3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H35ClN4O2S2.C2HF3O2/c1-21(35)33-18-10-22(11-19-33)28(36)34(24-7-4-6-23(30)20-24)15-5-14-32-16-12-25(13-17-32)37-29-31-26-8-2-3-9-27(26)38-29;3-2(4,5)1(6)7/h2-4,6-9,20,22,25H,5,10-19H2,1H3;(H,6,7)
• InChIKey: HNJOBJFRKXZBPY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.23
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 18539114) is 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nc4ccccc4s3)CC2)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HNJOBJFRKXZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O2S2.C2HF3O2/c1-21(35)33-18-10-22(11-19-33)28(36)34(24-7-4-6-23(30)20-24)15-5-14-32-16-12-25(13-17-32)37-29-31-26-8-2-3-9-27(26)38-29;3-2(4,5)1(6)7/h2-4,6-9,20,22,25H,5,10-19H2,1H3;(H,6,7).

What are the key properties of 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 685.23 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18539114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).