N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C31H44N4O6S — CID 10153253

IUPACN-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCCCCCCOc1ccccc1CC(CC(O)CNCc1cccc(CC)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C31H44N4O6S/c1-4-6-7-10-16-40-29-15-9-8-14-25(29)18-26(33-30(37)28-22-41-31(34-28)35-42(3,38)39)19-27(36)21-32-20-24-13-11-12-23(5-2)17-24/h8-9,11-15,17,22,26-27,32,36H,4-7,10,16,18-21H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyCNQHEFLULAOLQX-UHFFFAOYSA-N
MW600.78 g/mol
LogP4.45
Rot. Bonds19

About N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10153253) has the molecular formula C31H44N4O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
PubChem CID10153253
Molecular FormulaC31H44N4O6S
Molecular Weight600.78 g/mol
Exact Mass600.30
IUPAC NameN-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
SMILESCCCCCCOc1ccccc1CC(CC(O)CNCc1cccc(CC)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
InChIInChI=1S/C31H44N4O6S/c1-4-6-7-10-16-40-29-15-9-8-14-25(29)18-26(33-30(37)28-22-41-31(34-28)35-42(3,38)39)19-27(36)21-32-20-24-13-11-12-23(5-2)17-24/h8-9,11-15,17,22,26-27,32,36H,4-7,10,16,18-21H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyCNQHEFLULAOLQX-UHFFFAOYSA-N
XLogP4.45
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.78
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10153253) is N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CCCCCCOc1ccccc1CC(CC(O)CNCc1cccc(CC)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
The InChIKey is CNQHEFLULAOLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O6S/c1-4-6-7-10-16-40-29-15-9-8-14-25(29)18-26(33-30(37)28-22-41-31(34-28)35-42(3,38)39)19-27(36)21-32-20-24-13-11-12-23(5-2)17-24/h8-9,11-15,17,22,26-27,32,36H,4-7,10,16,18-21H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?
N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 4.45, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-ethylphenyl)methylamino]-1-(2-hexoxyphenyl)-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10153253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).