N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate

C27H29N5O5 — CID 18510744

About N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate

N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate (PubChem CID 18510744) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate.

Molecular Properties

• Compound Name: N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
• PubChem CID: 18510744
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
• SMILES: NC(=O)C(c1ccccc1)(c1ccc(NC(=O)C2CC(c3cccnc3)=NO2)cc1)N1CCOCC1.O
• InChI: InChI=1S/C27H27N5O4.H2O/c28-26(34)27(20-6-2-1-3-7-20,32-13-15-35-16-14-32)21-8-10-22(11-9-21)30-25(33)24-17-23(31-36-24)19-5-4-12-29-18-19;/h1-12,18,24H,13-17H2,(H2,28,34)(H,30,33);1H2
• InChIKey: PLFIZVSNULTGSZ-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 150.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate?

The IUPAC name of N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate (CID 18510744) is N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate.

What is the SMILES notation for N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate?

The canonical SMILES for N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate is NC(=O)C(c1ccccc1)(c1ccc(NC(=O)C2CC(c3cccnc3)=NO2)cc1)N1CCOCC1.O.

What is the InChIKey of N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate?

The InChIKey is PLFIZVSNULTGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4.H2O/c28-26(34)27(20-6-2-1-3-7-20,32-13-15-35-16-14-32)21-8-10-22(11-9-21)30-25(33)24-17-23(31-36-24)19-5-4-12-29-18-19;/h1-12,18,24H,13-17H2,(H2,28,34)(H,30,33);1H2.

What are the key properties of N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate?

N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate has a molecular weight of 503.56 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate is sourced from PubChem (CID 18510744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).