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

C28H37FN4O3S — CID 24968550

IUPACN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C28H37FN4O3S/c29-22-6-4-5-20(19-22)11-14-30-16-13-25(35)33(23-7-2-1-3-8-23)18-17-31-15-12-21-9-10-24(34)26-27(21)37-28(36)32-26/h4-6,9-10,19,23,30-31,34H,1-3,7-8,11-18H2,(H,32,36)
InChIKeyGHQXRNRNBBBEQN-UHFFFAOYSA-N
MW528.69 g/mol
LogP3.95
Rot. Bonds13

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

N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 24968550) has the molecular formula C28H37FN4O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
PubChem CID24968550
Molecular FormulaC28H37FN4O3S
Molecular Weight528.69 g/mol
Exact Mass528.26
IUPAC NameN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C28H37FN4O3S/c29-22-6-4-5-20(19-22)11-14-30-16-13-25(35)33(23-7-2-1-3-8-23)18-17-31-15-12-21-9-10-24(34)26-27(21)37-28(36)32-26/h4-6,9-10,19,23,30-31,34H,1-3,7-8,11-18H2,(H,32,36)
InChIKeyGHQXRNRNBBBEQN-UHFFFAOYSA-N
XLogP3.95
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 53.95
H-Bond Donors ≤ 54
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 N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 24968550) is N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is O=C(CCNCCc1cccc(F)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is GHQXRNRNBBBEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c29-22-6-4-5-20(19-22)11-14-30-16-13-25(35)33(23-7-2-1-3-8-23)18-17-31-15-12-21-9-10-24(34)26-27(21)37-28(36)32-26/h4-6,9-10,19,23,30-31,34H,1-3,7-8,11-18H2,(H,32,36).
What are the key properties of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 528.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 24968550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).