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

C29H38FN3O3S — CID 59158015

IUPACN-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1ccc(F)cc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H38FN3O3S/c30-23-13-10-21(11-14-23)16-18-31-19-17-26(35)33(24-8-4-1-5-9-24)20-6-2-3-7-22-12-15-25(34)27-28(22)37-29(36)32-27/h10-15,24,31,34H,1-9,16-20H2,(H,32,36)
InChIKeyWTVRIRHANDRXJX-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.53
Rot. Bonds13

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

N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158015) has the molecular formula C29H38FN3O3S and a molecular weight of 527.71 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID59158015
Molecular FormulaC29H38FN3O3S
Molecular Weight527.71 g/mol
Exact Mass527.26
IUPAC NameN-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1ccc(F)cc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H38FN3O3S/c30-23-13-10-21(11-14-23)16-18-31-19-17-26(35)33(24-8-4-1-5-9-24)20-6-2-3-7-22-12-15-25(34)27-28(22)37-29(36)32-27/h10-15,24,31,34H,1-9,16-20H2,(H,32,36)
InChIKeyWTVRIRHANDRXJX-UHFFFAOYSA-N
XLogP5.53
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.53
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 N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158015) is N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1ccc(F)cc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is WTVRIRHANDRXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O3S/c30-23-13-10-21(11-14-23)16-18-31-19-17-26(35)33(24-8-4-1-5-9-24)20-6-2-3-7-22-12-15-25(34)27-28(22)37-29(36)32-27/h10-15,24,31,34H,1-9,16-20H2,(H,32,36).
What are the key properties of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 527.71 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).