(3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

C₂₈H₃₄N₄O₃S — CID 121262761

About (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

(3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (PubChem CID 121262761) has the molecular formula C₂₈H₃₄N₄O₃S and a molecular weight of 506.67 g/mol. Its IUPAC name is (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
• PubChem CID: 121262761
• Molecular Formula: C₂₈H₃₄N₄O₃S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
• SMILES: NCCCCC(NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H34N4O3S/c29-17-7-6-13-23(26(34)28-31-22-12-4-5-14-24(22)36-28)30-27(35)21-11-8-18-32(19-21)25(33)16-15-20-9-2-1-3-10-20/h1-5,9-10,12,14,21,23H,6-8,11,13,15-19,29H2,(H,30,35)/t21-,23?/m0/s1
• InChIKey: LZIQKKGKSQRLJR-BBQAJUCSSA-N
• XLogP: 3.96
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.96
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 (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (CID 121262761) is (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is NCCCCC(NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?

The InChIKey is LZIQKKGKSQRLJR-BBQAJUCSSA-N. The full InChI is InChI=1S/C28H34N4O3S/c29-17-7-6-13-23(26(34)28-31-22-12-4-5-14-24(22)36-28)30-27(35)21-11-8-18-32(19-21)25(33)16-15-20-9-2-1-3-10-20/h1-5,9-10,12,14,21,23H,6-8,11,13,15-19,29H2,(H,30,35)/t21-,23?/m0/s1.

What are the key properties of (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?

(3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 121262761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121262761 — identifiers, structure, computed properties (public domain)

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