[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid

C27H32N4O4S — CID 121250154

About [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid

[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid (PubChem CID 121250154) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid.

Molecular Properties

• Compound Name: [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
• PubChem CID: 121250154
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
• SMILES: O=C(N[C@@H](CCCCN(Cc1ccccc1)C(=O)O)C(=O)c1nc2ccccc2s1)[C@@H]1CCCNC1
• InChI: InChI=1S/C27H32N4O4S/c32-24(26-30-21-12-4-5-14-23(21)36-26)22(29-25(33)20-11-8-15-28-17-20)13-6-7-16-31(27(34)35)18-19-9-2-1-3-10-19/h1-5,9-10,12,14,20,22,28H,6-8,11,13,15-18H2,(H,29,33)(H,34,35)/t20-,22+/m1/s1
• InChIKey: SNWJVYRFBMOKNF-IRLDBZIGSA-N
• XLogP: 4.31
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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 [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid?

The IUPAC name of [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid (CID 121250154) is [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid.

What is the SMILES notation for [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid?

The canonical SMILES for [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid is O=C(N[C@@H](CCCCN(Cc1ccccc1)C(=O)O)C(=O)c1nc2ccccc2s1)[C@@H]1CCCNC1.

What is the InChIKey of [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid?

The InChIKey is SNWJVYRFBMOKNF-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H32N4O4S/c32-24(26-30-21-12-4-5-14-23(21)36-26)22(29-25(33)20-11-8-15-28-17-20)13-6-7-16-31(27(34)35)18-19-9-2-1-3-10-19/h1-5,9-10,12,14,20,22,28H,6-8,11,13,15-18H2,(H,29,33)(H,34,35)/t20-,22+/m1/s1.

What are the key properties of [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid?

[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid has a molecular weight of 508.64 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid is sourced from PubChem (CID 121250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).