1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide

C27H27ClN4O3S — CID 139886579

About 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide

1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide (PubChem CID 139886579) has the molecular formula C27H27ClN4O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide
• PubChem CID: 139886579
• Molecular Formula: C27H27ClN4O3S
• Molecular Weight: 523.06 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCNc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C27H27ClN4O3S/c28-20-8-9-24-23(16-20)32(27(35)36-24)17-25(33)31-14-10-19(11-15-31)26(34)30-13-12-29-22-7-3-5-18-4-1-2-6-21(18)22/h1-9,16,19,29H,10-15,17H2,(H,30,34)
• InChIKey: JHGNYNJRIYRADG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide (CID 139886579) is 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide is O=C(NCCNc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1.

What is the InChIKey of 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide?

The InChIKey is JHGNYNJRIYRADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S/c28-20-8-9-24-23(16-20)32(27(35)36-24)17-25(33)31-14-10-19(11-15-31)26(34)30-13-12-29-22-7-3-5-18-4-1-2-6-21(18)22/h1-9,16,19,29H,10-15,17H2,(H,30,34).

What are the key properties of 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide?

1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 523.06 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 139886579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).