3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide

C27H37ClN4O3S — CID 151947865

About 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide

3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide (PubChem CID 151947865) has the molecular formula C27H37ClN4O3S and a molecular weight of 533.14 g/mol. Its IUPAC name is 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide.

Molecular Properties

• Compound Name: 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
• PubChem CID: 151947865
• Molecular Formula: C27H37ClN4O3S
• Molecular Weight: 533.14 g/mol
• Exact Mass: 532.23
• IUPAC Name: 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
• SMILES: CC(C)(C)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CC(N)CCc1ccccc1Cl
• InChI: InChI=1S/C27H37ClN4O3S/c1-27(2,3)17-32(23(34)16-20(29)10-8-18-6-4-5-7-21(18)28)15-14-30-13-12-19-9-11-22(33)24-25(19)36-26(35)31-24/h4-7,9,11,20,30,33H,8,10,12-17,29H2,1-3H3,(H,31,35)
• InChIKey: TWACRDVVUJCWLC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 111.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.14
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
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 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?

The IUPAC name of 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide (CID 151947865) is 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide.

What is the SMILES notation for 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?

The canonical SMILES for 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide is CC(C)(C)CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CC(N)CCc1ccccc1Cl.

What is the InChIKey of 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?

The InChIKey is TWACRDVVUJCWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O3S/c1-27(2,3)17-32(23(34)16-20(29)10-8-18-6-4-5-7-21(18)28)15-14-30-13-12-19-9-11-22(33)24-25(19)36-26(35)31-24/h4-7,9,11,20,30,33H,8,10,12-17,29H2,1-3H3,(H,31,35).

What are the key properties of 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?

3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide has a molecular weight of 533.14 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(2-chlorophenyl)-N-(2,2-dimethylpropyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide is sourced from PubChem (CID 151947865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).