3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C30H42FN3O3S — CID 59158045

IUPAC3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESCCCC(CCC)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(F)cc1
InChIInChI=1S/C30H42FN3O3S/c1-3-8-25(9-4-2)34(27(36)18-20-32-19-17-22-11-14-24(31)15-12-22)21-7-5-6-10-23-13-16-26(35)28-29(23)38-30(37)33-28/h11-16,25,32,35H,3-10,17-21H2,1-2H3,(H,33,37)
InChIKeyOYJSJAIFVOCIIF-UHFFFAOYSA-N
MW543.75 g/mol
LogP6.17
Rot. Bonds17

About 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158045) has the molecular formula C30H42FN3O3S and a molecular weight of 543.75 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID59158045
Molecular FormulaC30H42FN3O3S
Molecular Weight543.75 g/mol
Exact Mass543.29
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESCCCC(CCC)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(F)cc1
InChIInChI=1S/C30H42FN3O3S/c1-3-8-25(9-4-2)34(27(36)18-20-32-19-17-22-11-14-24(31)15-12-22)21-7-5-6-10-23-13-16-26(35)28-29(23)38-30(37)33-28/h11-16,25,32,35H,3-10,17-21H2,1-2H3,(H,33,37)
InChIKeyOYJSJAIFVOCIIF-UHFFFAOYSA-N
XLogP6.17
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158045) is 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is CCCC(CCC)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCNCCc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is OYJSJAIFVOCIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O3S/c1-3-8-25(9-4-2)34(27(36)18-20-32-19-17-22-11-14-24(31)15-12-22)21-7-5-6-10-23-13-16-26(35)28-29(23)38-30(37)33-28/h11-16,25,32,35H,3-10,17-21H2,1-2H3,(H,33,37).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 543.75 g/mol, XLogP of 6.17, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-N-heptan-4-yl-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).