3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide

C22H26F2N4O3S — CID 151688229

IUPAC3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
SMILESNC(CCc1c(F)cccc1F)CC(=O)NCCNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H26F2N4O3S/c23-16-2-1-3-17(24)15(16)6-5-14(25)12-19(30)27-11-10-26-9-8-13-4-7-18(29)20-21(13)32-22(31)28-20/h1-4,7,14,26,29H,5-6,8-12,25H2,(H,27,30)(H,28,31)
InChIKeyRBZQKSBPSUBRIA-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.17
Rot. Bonds11

About 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide

3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide (PubChem CID 151688229) has the molecular formula C22H26F2N4O3S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide.

Molecular Properties

Compound Name3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
PubChem CID151688229
Molecular FormulaC22H26F2N4O3S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide
SMILESNC(CCc1c(F)cccc1F)CC(=O)NCCNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C22H26F2N4O3S/c23-16-2-1-3-17(24)15(16)6-5-14(25)12-19(30)27-11-10-26-9-8-13-4-7-18(29)20-21(13)32-22(31)28-20/h1-4,7,14,26,29H,5-6,8-12,25H2,(H,27,30)(H,28,31)
InChIKeyRBZQKSBPSUBRIA-UHFFFAOYSA-N
XLogP2.17
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?
The IUPAC name of 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide (CID 151688229) is 3-amino-5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?
The canonical SMILES for 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide is NC(CCc1c(F)cccc1F)CC(=O)NCCNCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?
The InChIKey is RBZQKSBPSUBRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3S/c23-16-2-1-3-17(24)15(16)6-5-14(25)12-19(30)27-11-10-26-9-8-13-4-7-18(29)20-21(13)32-22(31)28-20/h1-4,7,14,26,29H,5-6,8-12,25H2,(H,27,30)(H,28,31).
What are the key properties of 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide?
3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide has a molecular weight of 464.54 g/mol, XLogP of 2.17, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,6-difluorophenyl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]pentanamide is sourced from PubChem (CID 151688229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).