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

C29H36Cl2N4O2S2 — CID 18538919

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

1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 18538919) has the molecular formula C29H36Cl2N4O2S2 and a molecular weight of 607.67 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;hydrochloride.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride
• PubChem CID: 18538919
• Molecular Formula: C29H36Cl2N4O2S2
• Molecular Weight: 607.67 g/mol
• Exact Mass: 606.17
• IUPAC Name: 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3nc4ccccc4s3)CC2)c2cccc(Cl)c2)CC1.Cl
• InChI: InChI=1S/C29H35ClN4O2S2.ClH/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;/h2-4,6-9,20,22,25H,5,10-19H2,1H3;1H
• InChIKey: BDFUCGJDJQFVEA-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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;hydrochloride?

The IUPAC name of 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride (CID 18538919) is 1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride.

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;hydrochloride?

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

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;hydrochloride?

The InChIKey is BDFUCGJDJQFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O2S2.ClH/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;/h2-4,6-9,20,22,25H,5,10-19H2,1H3;1H.

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;hydrochloride?

1-acetyl-N-[3-[4-(1,3-benzothiazol-2-ylsulfanyl)piperidin-1-yl]propyl]-N-(3-chlorophenyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 607.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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;hydrochloride is sourced from PubChem (CID 18538919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).