N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide

C29H40N4O3S — CID 22877919

About N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide

N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide (PubChem CID 22877919) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide.

Molecular Properties

• Compound Name: N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide
• PubChem CID: 22877919
• Molecular Formula: C29H40N4O3S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.28
• IUPAC Name: N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide
• SMILES: CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)[C@@H]1CCc2cc(O)c(NC=O)cc2C1
• InChI: InChI=1S/C29H40N4O3S/c1-2-14-33(24-9-8-22-19-27(35)26(31-20-34)18-23(22)17-24)15-6-4-3-5-12-30-13-11-21-7-10-25-28(16-21)37-29(36)32-25/h7,10,16,18-20,24,30,35H,2-6,8-9,11-15,17H2,1H3,(H,31,34)(H,32,36)/t24-/m1/s1
• InChIKey: JXQVWIOYUGCIKZ-XMMPIXPASA-N
• XLogP: 4.83
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide?

The IUPAC name of N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide (CID 22877919) is N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide.

What is the SMILES notation for N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide?

The canonical SMILES for N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide is CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)[C@@H]1CCc2cc(O)c(NC=O)cc2C1.

What is the InChIKey of N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide?

The InChIKey is JXQVWIOYUGCIKZ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-2-14-33(24-9-8-22-19-27(35)26(31-20-34)18-23(22)17-24)15-6-4-3-5-12-30-13-11-21-7-10-25-28(16-21)37-29(36)32-25/h7,10,16,18-20,24,30,35H,2-6,8-9,11-15,17H2,1H3,(H,31,34)(H,32,36)/t24-/m1/s1.

What are the key properties of N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide?

N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide has a molecular weight of 524.73 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-3-hydroxy-7-[6-[2-(2-oxo-3H-1,3-benzothiazol-6-yl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]formamide is sourced from PubChem (CID 22877919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).