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

C29H39FN4O3S — CID 59263892

IUPACN-cycloheptyl-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)C1CCCCCC1
InChIInChI=1S/C29H39FN4O3S/c30-23-7-5-6-21(20-23)12-15-31-17-14-26(36)34(24-8-3-1-2-4-9-24)19-18-32-16-13-22-10-11-25(35)27-28(22)38-29(37)33-27/h5-7,10-11,20,24,31-32,35H,1-4,8-9,12-19H2,(H,33,37)
InChIKeyIKIHHVJFOQPNRE-UHFFFAOYSA-N
MW542.72 g/mol
LogP4.34
Rot. Bonds13

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

N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 59263892) has the molecular formula C29H39FN4O3S and a molecular weight of 542.72 g/mol. Its IUPAC name is N-cycloheptyl-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-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
PubChem CID59263892
Molecular FormulaC29H39FN4O3S
Molecular Weight542.72 g/mol
Exact Mass542.27
IUPAC NameN-cycloheptyl-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)C1CCCCCC1
InChIInChI=1S/C29H39FN4O3S/c30-23-7-5-6-21(20-23)12-15-31-17-14-26(36)34(24-8-3-1-2-4-9-24)19-18-32-16-13-22-10-11-25(35)27-28(22)38-29(37)33-27/h5-7,10-11,20,24,31-32,35H,1-4,8-9,12-19H2,(H,33,37)
InChIKeyIKIHHVJFOQPNRE-UHFFFAOYSA-N
XLogP4.34
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.34
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-cycloheptyl-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-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 59263892) is N-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is IKIHHVJFOQPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3S/c30-23-7-5-6-21(20-23)12-15-31-17-14-26(36)34(24-8-3-1-2-4-9-24)19-18-32-16-13-22-10-11-25(35)27-28(22)38-29(37)33-27/h5-7,10-11,20,24,31-32,35H,1-4,8-9,12-19H2,(H,33,37).
What are the key properties of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
N-cycloheptyl-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 542.72 g/mol, XLogP of 4.34, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-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 59263892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).