2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide

C26H33ClN4O4 — CID 22560774

IUPAC2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cc1nc(-c2ccc(OCCNCC(O)c3ccc(Cl)nc3)cc2)co1)C(C)C
InChIInChI=1S/C26H33ClN4O4/c1-17(2)31(18(3)4)26(33)13-25-30-22(16-35-25)19-5-8-21(9-6-19)34-12-11-28-15-23(32)20-7-10-24(27)29-14-20/h5-10,14,16-18,23,28,32H,11-13,15H2,1-4H3
InChIKeyKOFPZCLDERQXTM-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.28
Rot. Bonds12

About 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide

2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 22560774) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID22560774
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)Cc1nc(-c2ccc(OCCNCC(O)c3ccc(Cl)nc3)cc2)co1)C(C)C
InChIInChI=1S/C26H33ClN4O4/c1-17(2)31(18(3)4)26(33)13-25-30-22(16-35-25)19-5-8-21(9-6-19)34-12-11-28-15-23(32)20-7-10-24(27)29-14-20/h5-10,14,16-18,23,28,32H,11-13,15H2,1-4H3
InChIKeyKOFPZCLDERQXTM-UHFFFAOYSA-N
XLogP4.28
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethanol
CID 87975517
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10300261
1-(6-chloro-3-pyridinyl)-2-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]ethylamino]ethanol
CID 20636847
2-[4-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N,2-trimethylpropanamide
CID 22560759
(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
CID 87975624
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221
2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
CID 18434378
(1R)-2-[2-[4-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
CID 10114560
1-(6-chloro-3-pyridinyl)-2-[2-(4-methylphenyl)ethylamino]ethanol;ethane
CID 144822008
(4-methoxyphenyl)methyl N-[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]carbamate
CID 134448147
(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol
CID 87976518
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69102604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide (CID 22560774) is 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)Cc1nc(-c2ccc(OCCNCC(O)c3ccc(Cl)nc3)cc2)co1)C(C)C.
What is the InChIKey of 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is KOFPZCLDERQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4/c1-17(2)31(18(3)4)26(33)13-25-30-22(16-35-25)19-5-8-21(9-6-19)34-12-11-28-15-23(32)20-7-10-24(27)29-14-20/h5-10,14,16-18,23,28,32H,11-13,15H2,1-4H3.
What are the key properties of 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide?
2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 501.03 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-1,3-oxazol-2-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 22560774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).