5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide

C23H21ClN4O3 — CID 142846586

IUPAC5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#Cc1cc(NC(=O)c2ncc(-c3ccc(Cl)cc3)o2)ccc1N1CCCC(O)CC1
InChIInChI=1S/C23H21ClN4O3/c24-17-5-3-15(4-6-17)21-14-26-23(31-21)22(30)27-18-7-8-20(16(12-18)13-25)28-10-1-2-19(29)9-11-28/h3-8,12,14,19,29H,1-2,9-11H2,(H,27,30)
InChIKeyMJVLBRIPDXYAHV-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.47
Rot. Bonds4

About 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide

5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide (PubChem CID 142846586) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide
PubChem CID142846586
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide
SMILESN#Cc1cc(NC(=O)c2ncc(-c3ccc(Cl)cc3)o2)ccc1N1CCCC(O)CC1
InChIInChI=1S/C23H21ClN4O3/c24-17-5-3-15(4-6-17)21-14-26-23(31-21)22(30)27-18-7-8-20(16(12-18)13-25)28-10-1-2-19(29)9-11-28/h3-8,12,14,19,29H,1-2,9-11H2,(H,27,30)
InChIKeyMJVLBRIPDXYAHV-UHFFFAOYSA-N
XLogP4.47
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-fluoropyridine-4-carboxamide
CID 111485579
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]furan-2-carboxamide
CID 111485570
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-methylpropanamide
CID 111485547
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-4,4,4-trifluorobutanamide
CID 111485552
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrrole-3-carboxamide;hydrate
CID 22228229
N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 95986876
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55890052
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 21018323
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228128

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide (CID 142846586) is 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide is N#Cc1cc(NC(=O)c2ncc(-c3ccc(Cl)cc3)o2)ccc1N1CCCC(O)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide?
The InChIKey is MJVLBRIPDXYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-17-5-3-15(4-6-17)21-14-26-23(31-21)22(30)27-18-7-8-20(16(12-18)13-25)28-10-1-2-19(29)9-11-28/h3-8,12,14,19,29H,1-2,9-11H2,(H,27,30).
What are the key properties of 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide?
5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxyazepan-1-yl)phenyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 142846586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).